Basic research. Programs for scientific research and calculations Portable programs for scientific research

The most "variegated" in composition, functionality, number of names and the closest to the end user is, of course, the class of application programs. The most obvious thing for applied programs is their systematization according to their functional purpose and field of application. In terms of functionality, application software can be divided into several large groups:

□ office applications;

□ applications for project management;

□ applications for working with local network;

□ Internet applications;

□ programs for scientific research and calculations;

□ educational programs;

□ programs for organizing the work of educational institutions;

□ programs for libraries;

□ programs for working with multimedia;

□ accounting software;

□ financial programs;

□ design software;

□ business software;

□ software for public authorities;

□ security programs;

□ programs for personal planning;

Only the main directions in which the user application software is functionally developed are listed here. It is impossible to cover absolutely everything for the simple reason that today almost any human activity, any area of his life is supported by one or another type software... Let's take a closer look at the main categories.

15.6.1. Office Applications

Office applications can be classified as ready-made office suites (proprietary Microsoft Office or open OpenOffice.org), as well as individual programs associated with the performance of the functions of input, storage, processing and presentation of documents in electronic form: various text editors and word processors, spreadsheets, programs for creating presentations, graphs and charts, programs for individual and group planning. Office applications have penetrated so deeply into any activity that today a desktop computer is unthinkable without an office suite, which is perceived as an integral part of the computer.

Each office application included in office suites has its own purpose and its own set of necessary and additional functions.

Word processor

A word processor is an application whose main purpose is to create and edit text documents... Required for a modern word processor are the functions of entering text and performing editing operations on the text (copying, cutting, deleting and pasting fragments of text to a specified location), as well as saving text to a file on a physical medium.

Additional functions supported by modern word processors have long become the de facto standard for creating software of this class:

□ text formatting - changing the type and parameters of the font (color of characters and background, size, strikethrough, underline, distance between characters and other parameters);

□ paragraph formatting - changing alignment parameters, numbering, creating lists;

□ page formatting - pagination, automatic and arbitrary, changing the number of columns, creating sections;

□ search and replacement of fragments in the text of the document;

□ printing the document;

□ sending the document to the addressee by e-mail;

□ tools for collaborating on documents (peer review);

□ inserting images, graphs and diagrams into the document;

□ automation of document processing - means of inserting a table of contents, footnotes, citations, bibliography, means of forming the structure of the document;

□ exporting the document in various formats - export to the cross-platform HTML format is especially important.

□ means of programming functions in the built-in programming language.

In fig. 15.4 shows the windows of two word processors. The first (Word) is included in the standard Microsoft Office software, and the second (Writer) is included in the free software OpenOffice.org. It can be seen that the two main toolbars of these word processors coincide functionally almost completely.

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The main function of a spreadsheet is to store data in typed cells that allow you to refer to a unit of data by addressing by the name (number) of a column (row), as well as process data by performing arithmetic operations on it or passing it as arguments to built-in functions.

Additional functions of a spreadsheet are almost similar to those of a word processor: text formatting, insertion of images and various objects, style and color formatting of the text, background and grid of the table, both unconditional (formatting of the selection) and conditional (depending on the values in those or other cells). In addition, additional functions of spreadsheets can be attributed to the expansion of their functionality through specialized add-ins designed to perform statistical, financial, economic and scientific calculations and experiments with data. As well as for text documents, for spreadsheets, the ability to export in different formats, especially to HTML format, and to print tables are important.

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The free Calc program and the proprietary Excel do not differ much in functionality. Anything that can be done in Microsoft Excel can be done in Calc. Documents created in Calc can be saved in Excel format and documents created in Excel can be opened in Calc. However, we cannot speak of complete identity, as well as full compatibility: some operations (for example, correct restoration of links to other sheets and workbooks) that Microsoft Excel supports are not supported in Calc. There is an incompatibility at the application programming level: the built-in languages in these two programs are different, so Microsoft Excel macros in Calc will not work.

In order not to repeat ourselves further, it should be noted that this kind of incomplete compatibility, both in functionality and in built-in automation mechanisms, is inherent in all programs of two packages: Microsoft Office and OpenOffice. Org.

Presentation programs

Presentations did not immediately become an integral part of the office suite. The first office suites included only word processors and spreadsheets, in some cases office suites included a filing tool and a few others. However, with the development of multimedia and projector equipment, the need for a concise, visual, beautifully designed, illustrated presentation of information with diagrams and graphs became more and more obvious. This is how the genre of computer presentation arose, and with it programs for creating presentations.

The main functionality of the program for creating presentations should be considered the ability to create, design and playback in various modes of computer presentations.

Additional functionality includes the following features:

□ the presence of a large number and variety of visual and sound effects reproduced during the transition between slides and from one part of the slide to another;

□ creation of standalone presentations, that is, presentations that are played independently of the base program (this can be an executable file, as well as a flash or pdf file format);

□ advanced template system and rich collection of images;

□ interaction with presentation equipment;

□ the ability to implement complex multimedia objects and easy management of them.

In fig. 5.6 shows programs for creating Power Point presentations from the Microsoft Office suite and Impress from the OpenOffice.org product.

Rice. 15.6. Creating presentations

15.6.2. Project management programs

One of the most popular spheres of activity of managers at various levels of management in business today is project management. The project management method, in which a complex of interrelated business tasks is considered as a single project with a precisely defined beginning and end in time, a budget, a staff of performers, with a complete distribution of tasks, turned out to be effective in many respects: it is well algorithmic, standardized, it turns out to be easily portable from one sphere to another.

Not surprisingly, project management tools for both top and middle managers are a fairly common class of software. The most famous project management software product is by far Microsoft Project in desktop and server versions. This product allows you to manage both individual small and medium-sized projects and bundled enterprise-level project packages.

The following capabilities are required for project management:

□ define (set) resources, including material, financial, human, time, etc .;

□ define work (tasks), establishing their hierarchy and interrelationship;

□ develop and track project budgets for different sections (time, resources, work);

□ allocate resources and work efficiently, track and mark the completion of tasks and expenditure of resources;

□ receive project progress reports in various forms (Gantt charts, timetable, budgets, weekly or daily submissions);

□ flexibly rebuild the created design configurations.

15.6.3. Client programs for working with Internet services

The most famous service on the Internet, the World Wide Web (WWW), runs the HTTP protocol. This service is used by programs called Internet browsers or Internet browsers. The task of the Internet browser is to download Internet pages from a given address, display them correctly, ensure user interaction with active elements of the Internet page, maintain the required level of security and protect the user's confidential information. The most popular programs in this class today are Microsoft Internet Explorer and free software product Mozilla FireFox, the popularity of another browser program is growing rapidly - Google-Chrome. The windows of these three browsers are shown in Fig. 15.7.

It can be seen from the figure that not a single browser, at least externally, has made any special innovations. It should be noted that the open development model in which Mozilla FireFox is created has its advantages: during the existence of this program, tens of thousands of additional modules have been developed for it by volunteers. These modules greatly expand the functionality of the Mozilla FireFox browser. Some modules allow you to completely change the very way of presenting information inside the program window (Fig. 15.8).

The network protocol FTP is designed to receive files from Lr-servers, while ftp-servers play the role of a kind of file store. Today, there are practically no special client applications that work with this protocol, since all Internet browsers are able to read ftp directories and download files from them to the user's computer. In fig. 15.9 you can see what the same ftp directory looks like in the Konqueror file manager and in Internet Explorer.

The figure shows that modern tools for working with ftp servers reproduce remote network folders just like local directories on a disk, and if the user has the appropriate rights, then the difference between network and local files is practically erased: you can open, edit, cut, copy and drag files and folders as with hard disk to a remote server and vice versa.

Email is one of the most common means of exchanging personal and business information on the Internet. Software for working with by e-mail extremely many. Of the most famous graphical email clients user interface it is worth noting, apparently, the commercial programs Microsoft Outlook and The Bat, as well as the free program Mozilla Thunderbird. In fig. 15.10 you can see the Microsoft Outlook and Mozilla Thunderbird windows.

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For a modern email program, the ability to receive and send messages is not enough to compete in the market for such programs. Additionally, you need to support the following features:

□ receiving and sending messages not only in text format, but also in other formats (for example, HTML);

□ sending attachments;

□ reproduction of multimedia content;

□ search within headers, topics and text of messages;

□ maintaining a database of addresses;

□ creation of additional folders;

□ Performing automatic operations with incoming mail, including putting it into different folders depending on the assigned filters;

□ protection from dangerous content in a message or attachment.

Instant messaging services

Instant messaging services (Internet pagers) have been unprecedentedly popular among Internet users since their inception and to this day. The first and most famous is the ICQ service. The format and applications that support the Jabber protocol are slightly less known. The mobile phone number and ICQ number have become as indispensable personal identifiers as the passport number. Instant messaging services allow you to exchange messages in one window, simultaneously send files to each other
(for example, photos). Of the additional functions that are implemented by instant messaging services, one can single out such as the organization of conferences and group chat (simultaneous conversation of several people displayed in one window).

There are quite a few programs that support instant messaging today, and all of them are either free or free, but with ads. In fig. 15.11 shows the windows of Kopete and QIP programs that support both Jabber and ICQ formats.

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Peer-to-Peer Networks Peer to Peer (p2p) networks do not need a server. The purpose of this service is the direct exchange of files between network participants. The operation of peer-to-peer networks is based on the fact that each client is also a server at the same time. If someone has an interesting file, he tells the program that he wants to put this file on the network, and then notifies interested people about it. The program breaks the file into small pieces, and other people who download this file, at the same time provide those "pieces" that they have already downloaded to the next clients. Thus, the effect of optimizing the load on the network and the absence of a single server in a peer-to-peer network is achieved. Among the most famous programs for organizing p2p networks is pTorrent - client program, the window of which can be seen in Fig. 15.12. The main problem of peer-to-peer networks is considered to be the fact that electronic information products (programs, films, books and music) are often distributed over them with copyright infringement.

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15.6.4. Programs for scientific research and calculations

Specialized software for conducting scientific research, collecting scientific (experimental) statistics and performing special scientific calculations based on the collected data is not as widely known as, for example, Internet software, office software or multimedia software. One of the areas of scientific research in which specialized scientific software is most widely used is bioinformatics, which is closely related to the decoding of the human genome and the subsequent construction of gene models (genetic engineering) for solving problems of medicine, health, and agriculture. Avogadro, for example, allows you to create amazing 3D models of molecules (Figure 15.13).

Programs for general mathematical, statistical and physical calculations are found most often (examples of such programs: STATISTICA, MathCad, MathLab, MATHEMATICA). The third largest type of programs is programs for astronomical modeling and astronomical calculations.

15.6.5. Educational programs

The trend of integrating computer technologies into the educational process is now becoming more and more evident, at the same time, software is being actively developed, specifically focused on the educational process. Educational software can be divided into three main groups:

□ for interaction;

□ to transfer knowledge in certain subjects;

□ for computer testing and training.

Interaction programs

With the help of modern software and technical means, the teacher can demonstrate his desktop on the students 'monitors and see the students' desktops on the monitor of his computer. These same tools allow students to access each other's desktops. Usually this mechanism works effectively within the same class within a local computer network, but with good bandwidth of the network channel it can be effective in global networks or the Internet. This creates a distributed learning environment in which all participants can access each other's desktops. An example of software that implements these principles is the NetOp School software product manufactured by Axis Projects.

Programs for the transfer of knowledge in specific subjects

Programs of this type in an interactive form allow you to gain knowledge on a particular subject of study or in a particular area of knowledge. There are many such programs today, both commercial and free. As an example, we will give the program "Interactive periodic table", which allows you to obtain comprehensive information about each element of the periodic table (Fig. 15.14).

Programs for computer testing and training

There are a great many programs for computer testing and training, both freely available and paid, now, ranging from simple programs with the answer to a dozen questions with a single choice of option and ending with powerful computer testing and proficiency confirmation systems with online registration, a wide range of methods for asking and answering a question, and a base of questions consisting of tens of thousands of different options.

Professional systems computer testing also has built-in intelligence, and if during the survey you cannot answer a question correctly, they will ask it again, but paraphrasing it. If the answer is wrong again, the system will start checking the knowledge of the topic as a whole.

Educational operating system of Russia

In Russia, in 2008, the development was completed and an educational Linux distribution was tested, which received the general name "School Linux". This educational distribution based on Alt Linux Desktop and Alt Linux Server solutions has several versions:

□ Master - the most complete version designed for a "good" hardware platform (with 2 GB of RAM and more);

□ Junior - the most common solution designed for most school computers, differs from the Master only in the absence of the most resource-intensive packages, such as Eclipse;

□ Light - a special lightweight solution for older computers with 512 to 128 bytes of RAM;

□ Terminal-server - a solution for one powerful computer and a class from old computers with RAM from 32 to 64 MB;

□ Server - a server solution with a set of educational server software designed to integrate school computers into a network with a single gateway, content filtering of traffic, collaboration tools (Media Wiki) and e-learning (Moodle).

The educational distribution contains a comprehensive set of office, system and network programs for every taste. In addition, the educational distribution includes many specialized scientific, educational and software applications. A powerful base of development tools will allow students to master a variety of programming and software design techniques in different programming languages and in different environments.

15.6.6. Programs for organizing the work of educational institutions

Programs for computerizing school management and facilitating the work of school administration, interacting with parents, recording various events in the life of students, monitoring their health status and accompanying the educational process (computer classroom journal, computer diary, network parent meeting) have been developed and used for a long time, but they have mostly foreign origin. However, as you know, in some areas of activity, standards and formal criteria diverge. This was the case with accounting programs, which for our country had to be created practically from scratch, and so happened with the programs for managing the work of a school or university: the structures of educational institutions, assessment criteria, enrollment, division into groups and disciplines turned out to be too different. And the legal framework long time did not encourage the development of such programs.

The very first software products that made life easier for the administration of an educational institution were programs for scheduling classes taking into account the workload of teachers, classrooms, subjects and other parameters. These programs did not require knowledge of any special standards and documents; solving the problem of allocating resources over time is pure mathematics. One of the successful implementations of such programs, the Rector, is shown in Fig. 15.15.

However, the life and administrative tasks of an educational institution are not limited to scheduling. Thematic lesson planning, attendance and grading records, various school activities, contact with parents - all this also requires some program support... Such support is implemented in the Net-School program (Fig. 15.16).

In this system, many functions of school administration are automated. But even it cannot be freely used in school

process, and the point is not in programming, but in the legal and financial registration of many operations: the problem of a school magazine arises, which will have to be duplicated twice, in electronic form and in paper form; the problem of financing sending reports to parents in the form of SMS messages has not been resolved.

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15.6.7. Multimedia programs

The class of multimedia software includes programs with which you can create, edit, save and play multimedia data, that is, data containing stationary and moving images, and sound. Multimedia software includes a number of very popular programs: graphic raster editors Adobe formats Photoshop and GIMP, vector graphics editors Corel Draw and Corel Xara, programs for creating and editing flash animation, programs for working with sound, and a range of multimedia players, from picture viewers to DVD players.

15.6.8. Accounting programs

Accounting programs represent a huge class of applications. It can be both standalone software products, and software modules included in the information system. Among the domestic accounting programs, the most famous program is 1C: Accounting. Once started as an autonomous software environment for accounting calculations, it has now transformed into an information system that includes modules for personnel accounting (1C-personnel), warehouse accounting (1C-warehouse), planning of financial activities of industrial enterprises (1C- enterprise) and trading firms (1C-trade). This software product is commercial.

Among the free software, there is also a solution for the automation of accounting and economic accounting of enterprises (Ananas), which, if properly applied, may in many cases turn out to be more expedient than the rather expensive 1C system that requires special training.

15.6.9. Programs for financial calculations and forecasting

The main purpose of such programs is to carry out financial calculations. Such programs can perform the following functions:

□ development of a business plan for the enterprise;

□ business development design;

□ analysis of the financial condition of the enterprise on the basis of its financial statements;

□ calculation of financial indicators;

□ calculation of the borrower's creditworthiness;

□ preparation of the company's annual report;

□ comparison of the financial condition of the company with competing companies;

□ analysis of profitability, solvency, liquidity and financial stability;

□ analysis of planned investment activities.

An example of this type of software is the Expert Systems software package: Project Expert, Audit Expert and Prime Expert. These programs allow you to carry out all the above types of financial analysis and planning, assess the risks and opportunities of the enterprise.

15.6.10. Engineering design software

Modern industry and construction cannot be imagined without software packages. The timing of development and release of products, as well as the timing of the development of design documentation for the construction of buildings, become decisive in the competition. Modern computer-aided design systems allow you to create drawings of parts, assemblies and devices on a computer, and immediately in three-dimensional form, and immediately make calculations of strength, wear resistance and other defining technical characteristics. The most famous programs of this class are Autodesk Autokad in all modifications, which allow for computer-aided design from mechanical parts to chemical compounds, and Graphisoft ArchiCAD, which is intended for architectural design.

In addition to these very expensive software products, there is a whole line of various kinds of specialized programs, both commercial and free.

15.6.11. Business software

Business software includes a wide variety of types of software packages:

□ software for managing the work of an industrial enterprise;

□ process control software;

□ specialized software for industries;

□ specialized software by type of production;

□ specialized information systems for types of business;

□ software for small businesses;

□ software for networked business.

For large and medium-sized enterprises, ready-made resource planning systems (Enterprise Resource Planning - ERP) have already become the standard. The most famous software packages of this class are SAP R / 3 from SAP AG and Oracle eBusiness Suite from Oracle. Of the Russian software packages, the most widespread are the Galaktika ERP package from the Galaktika corporation, as well as 1C: Enterprise.

ERP systems have become widespread due to their modular structure, which allows flexible configuration of the software product for the needs of any enterprise. For example, Oracle eBusiness Suite includes management subsystems:

This paper describes a program for calculating the kinetic characteristics of heterophase reactions, written in the Visual Basic Community 2015 programming language. The calculation of the rate constants and activation energies is carried out by the methods of regression analysis. The reaction mechanism is determined by the minimum errors of approximations from a number of functions (power and exponential laws, Prout - Tompkins and Abrahami equations). The reaction mechanism determines the reaction zone: power-law - kinetic, and the other three - diffusion. Also, using the example of the reaction of fluorination of anorthosites with ammonium hydrodifluoride, a statistical test of hypotheses about the adequacy of the used regression models according to Snedekor - Fischer and about the significance of the regression coefficients according to the Student's t-test is carried out. The program was tested on calculations of heterophase reactions carried out in the course of technological processes of complex fluoride processing of aluminosilicate and silicate raw materials from the Upper Amur Region, as well as a number of regions of the Russian Federation.

rate constant

activation energy

reaction zone

reaction mechanism

linear regression

nonlinear regression

procedure

1. Sorokin A.P., Rimkevich V.S., Pushkin A.A., Eranskaya T.Yu. Waste-free geotechnologies for the complex processing of aluminosilicate and silicate raw materials of the Amur Region // Gorny information-analytical bulletin. - 2016. - No. 11. - P. 215–223.

2. Stromberg A.G., Semchenko D.P. Physical chemistry. - M .: Higher school, 1999 .-- 528 p.

3. Pushkin A.A., Rimkevich V.S. Establishment of zones of heterophase reactions // International research journal. - 2017. - No. 03 (57). - Part 3. - P. 35–38.

4. Baldin K.V., Bashlykov V.N., Rukosuev A.V. Theory of Probability and Mathematical Statistics. Textbook. 2nd edition. - M .: Publishing and Trade Corporation "Dashkov and K °", 2014. - 473 p.

6. Dukin A.N., Pozhidaev A.A.

7. Shevyakova D., Stepanov A., Dukin A. Self-instruction manual Visual basic 2008. - SPb .: BHV-Petersburg, 2008. - 592 p.

8. Kolemaev V.A., Staroverov S.V., Turundaevsky V.B. Theory of Probability and Mathematical Statistics. Tutorial for economic specialties of universities. - M .: Higher school, 1991 .-- 400 p.

This article is devoted to the computer processing of experiments on the kinetics of chemical reactions. At our institute, the kinetics of chemical reactions is studied in the process of developing technological processes for complex fluoride processing for various types of aluminosilicate raw materials of the Upper Amur Region. The results of an experimental study on the kinetics of a chemical reaction are the values of the concentrations of a certain substance С ik (t ik) at given times t ik (i = 1, ..., nk, where nk is the number of time counts at a temperature T k, k = 1.2, …, L, where l is the number of temperatures). The number of operating temperatures l allowed in the program is from two to four. The number of time samples n k, in the general case, for different temperatures T k differs and varies from 3 to 9.

The results of processing the experimental data are the rate constants and activation energies, as well as the flow zones and reaction mechanisms. Knowledge of the zone and mechanism of the reaction at a particular temperature gives knowledge of the physicochemical process, which determines its course and allows you to control the course of the reaction. Comparison of the rate constants and activation energies of various reactions makes it possible to compare these reactions with each other.

We calculate the rate constants in this work using four types of physicochemical processes corresponding to four laws of concentration change: power law (), Abrahami (), exponential () and Prout - Tompkins, where wi is the reaction rate, C i is the concentration of the substance, α i is the degree of transformation of the substance, k is the rate constant. The power law describes collisions of particles, the other three - different kinds diffusion. In accordance with this, the zone of reactions described by a power-law process is kinetic, for the other three processes it is diffusion.

To determine the reaction mechanism, the program uses the values of the approximation errors. We believe that the reaction mechanism at a given temperature is determined by the law of concentration variation, at which the approximation error at a given temperature is minimal. Since the approximation errors are calculated for each temperature, the reaction mechanism for each temperature can be different. The program organizes automatic selection of data (rate constants, activation energies, zones and reaction mechanisms) for each of the studied temperatures.

Purpose of the study

The starting point of research in this work is the data on the kinetics of chemical reactions. The aim of the study is to determine the kinetic characteristics of the reaction. Mathematical processing of the experimental results is greatly facilitated by using a computer calculation program. In order to develop a computer program, a calculation algorithm was created with subsequent software implementation, initially by means of the application Microsoft Access 2007 using vba. This paper describes a program for processing experimental data on kinetics with the calculation of kinetic parameters: rate constants, activation energies, zones and reaction mechanisms, written in the Visual Basic Community 2015 language.

Materials and research methods

The research methods in the work are regression analysis and computer calculation. For each of the above processes, a regression equation is constructed by linearizing its equation. Linearization is carried out in the case of power, exponential laws and the Prout - Tompkins equation by taking the logarithm, and in the case of Abrahami, by the method of double logarithm. The resulting regression equations are non-linear. By changing variables, we make the transition to two linear regression models: with a slope and a free term in the case of a power law and Abrahami and with one slope in the case of an exponential law and the Prout – Tompkins equation (see Table 1). Further, using the formulas of the least squares method, we calculate the values of the slope coefficients and free terms. In the case of the power law and the Abrahami equation, the slope is equal to the order of the reaction, and the free term is equal to the logarithms of the rate constant. In the case of the exponential law and the Prout-Tompkins equation, the slopes are the rate constants.

Table 1

Nonlinear regression models, change of variables for the transition to linear models and their equations for the processes used in the program

Name of the law	Mathematical formulation of the law	Nonlinear regression	Change of variables	Linear regression
Linear
Exponential

Exponential
Prout - Tompkins
Arrhenius

Activation energies in the program are calculated using the Arrhenius equation for rate constants. After transformation, taking the logarithm and changing variables, an equation with one slope is obtained, which is calculated using the least squares method. The slope is equal to the activation energy divided by the universal gas constant R (last row in Table 1).

The program calculates the errors of approximations by the formula

(*)

where cik (tik) are the experimental values of concentrations at times tik, is the calculated value obtained according to the law under study at points tik at a temperature Tk, and nk, as before, is the number of time counts at a given temperature.

The selection of the dependence with a smaller approximation error, and, consequently, the determining reaction mechanism at a given temperature, is carried out automatically in the program.

In addition, the paper tests statistical hypotheses about the adequacy of each of the regression models by the Snedecor-Fisher test, as well as the significance of the coefficients of these regression models by the Student's t-test. The hypothesis of homogeneity of reproducibility variances is not tested in the work, since only one measurement is carried out at each point of the factor space.

Research results and their discussion

The Kinetics program for calculating the kinetic characteristics of heterophase reactions is written in Visual Basic in the Visual Studio Community 2015 integrated software development environment.

The program has ten tabs: Input, Kinetics, Reaction Zone, Graphs, StatisticsX (X = 0,…, 5).

The Input tab is intended for placement of control elements performing data entry: arrays of Concentrations X (i) and times TimeX (i), a line of temperatures TempX (X = 1,…, 4; i = 1, 2,…, n), the number of points time counts nk, number of data series l, maximum times and concentrations for each of the temperatures Tk.

The significance level (set by choosing one of the eight values in the list in the ComboBox-field) is used to select the Student and Snedecor-Fisher coefficients from the Student and Fisher Excel tables connected to the program.

After selecting the significance level by clicking the Calculate button on the Input tab, the procedure for calculating all the provided characteristics is started. The first step is to create two-dimensional arrays of concentrations and times Time (i, j) and Сonc (i, j), one-dimensional arrays of temperatures Temperature (k) and reciprocal temperatures ReTemp (k) = 1 / (Temperature (k) + 273), k = 1,…, l.

Further, the transition to the relative values of concentration and time Time_norm (i, j) and Сonc_norm (i, j) is carried out, dividing by the maximum values. Then generalized coordinates are introduced, representing the three-dimensional arrays abscissa (4, 9, 4) and ordinate (4, 9, 4), in which the first subscript means the ordinal number of the law of concentration change from 0 to 4, the second - the ordinal number of the time count from 3 to 9, the third is the ordinal number of the temperature series from 1 to 4. Here is a fragment of the program in which the generalized variables are entered:

If j = 0 Then ordinate (j, i, k) = Conc_norm (i, k): abscissa (j, i, k) = Time_norm (i, k)

If j = 1 Then ordinate (j, i, k) = Math.Log (Rate (i, k)): abscissa (j, i, k) = Math.Log (Conc_norm (i, k))

If j = 2 Then ordinate (j, i, k) = Math.Log (-Math.Log (1 - Conc_norm (i, k))): abscissa (j, i, k) = Math.Log (Time_norm (i , k))

If j = 3 Then ordinate (j, i, k) = Math.Log (1 - Conc_norm (i, k)): abscissa (j, i, k) = Time_norm (i, k)

If j = 4 Then ordinate (j, i, k) = Math.Log (Conc_norm (i, k) / (1 - Conc_norm (i, k))): abscissa (j, i, k) = Time_norm (i, k).

After that, the sums are calculated for the least squares method:

Sx (j, k) = Sx (j, k) + abscissa (j, i, k)

Sy (j, k) = Sy (j, k) + ordinate (j, i, k)

Sxy (j, k) = Sxy (j, k) + abscissa (j, i, k) * ordinate (j, i, k)

Sx2 (j, k) = Sx2 (j, k) + Math.Pow (abscissa (j, i, k), 2),

where Sx (j, k), Sy (j, k), Sxy (j, k) and Sx2 (j, k) are the sums of abscissas, ordinates, products of abscissas by ordinates and squares of abscissas, respectively.

Further, the program calculates free terms and slope coefficients of regression for each regression model (each of the laws of concentration change) and at each temperature. The rate constants ConRat (j, k) for the linear model (j = 0) are equal to the intercept, for the power law (j = 1) and the Avrahami equation (j = 2) are calculated by taking the exponent of the intercept, and the orders of the reactions m (j, k) for these two laws are equal to the slopes (rows two and three from the top of Table 1). The rate constants for the exponential law (j = 3) and the Prout – Tompkins equation (j = 4) are equal to the slope coefficients of the corresponding regression equations (in Table 1 above, rows 4 and 5).

The errors in calculating the rate constants pK (j, k) and the reaction orders pM (j, k) are calculated using the formulas for calculating the regression coefficients, and the approximation error Prec (j, k) is calculated using the formula (*). The errors in calculating the rate constants pK (j, k) and approximations Prec (j, k) are calculated for each model and at each temperature. Errors in the orders of reactions pM (j, k) are calculated for models with j = 1, 2.

The calculation of the activation energies is carried out according to the formula given in the last column of the sixth row from the top of the table. 1. In this regression model, the variables are the inverse temperatures ReTemp (k) and the logarithm of the rate constant ConRat (j, k). From this formula it follows that the activation energy is equal to the slope of the given model, multiplied by the universal gas constant. One activation energy value is calculated for each model. The activation energy error pE (j) is also calculated for each model.

Calculation of rate constants, errors of rate constants, errors of approximations, as well as reaction orders and their errors is given on the Kinetics tab.

The Reaction zone tab (see Fig. 1) contains the results of automated selection: data on those zones and reaction mechanisms that (according to the results of calculation and selection) took place at each temperature. This also includes the values of rate constants, errors of their calculations and errors of approximations, and activation energies.

By clicking the Output button on the Reaction zone tab, the data is output to the table. Microsoft Word... Data output is carried out using a separate procedure that automatically formats text and tables. The program provides for the output and filling of the table for a different number of data series (from two to four).

In fig. 1 shows the results of calculating the reaction of fluorination of anorthosites with ammonium hydrodifluoride as an example. It can be seen from this figure that this solid-phase reaction at all temperatures proceeds in the diffusion zone, at lower and average temperatures according to the Avraami equation, and at the upper temperature according to the exponential law. The activation energy for Avrahami is in this case 19.1 kJ / mol, and for the exponential law it is 19.7 kJ / mol. Despite the different reaction mechanisms, the activation energies are close and the rate constants increase monotonically from 0.004483 min-1 to 0.017836 min-1. Apparently, this is due to the fact that the reaction orders for Abrahami turned out to be close to 1 and took values 0.86; 0.91; 0.96; 1.09 (see Fig. 2). From a comparison of the Abrahami equation with the exponential law, it is obvious that with the order equal to 1, the Abrahami equation turns into an exponential law.

Rice. 1. The Kinetics tab of the Kinetics program with the calculation results for the example of the fluorination of anorthosites with ammonium hydrodifluoride

Rice. 2. The Kinetics tab of the Kinetics program with the calculation results for the example of the fluorination of anorthosites with ammonium hydrodifluoride

table 2

Statistical testing of hypotheses about the adequacy of the regression models and about the significance of the regression coefficients according to Snedekor - Fisher and Student, respectively

The program performs statistical testing of hypotheses about the adequacy of the regression model using the Snedecor-Fisher test and the significance of the regression coefficients by the Student's t-test (see Table 2).

Statistical verification showed the adequacy of the models with j = 2, 3, 4 at all temperatures. Models with j = 0 and 1 are inadequate at lower temperatures. Checking the significance of the regression coefficients showed the significance of the slopes of the regressions for the models with j = 0, 2, 3, 4 at all temperatures, with j = 1 at the lower temperature. The free terms are significant only for the power law at the upper temperature.

Let's go back to fig. 1. The mechanisms selected for the minimum of approximation errors, Avrahami and exponential, will be subjected to statistical analysis. Note that the rate constants for Avrahami are calculated by taking the exponent of the free term, which, according to the Student's t-criterion, is statistically insignificant at all temperatures. Apparently, we should consider that the reaction mechanism is an exponential law, including at low and medium temperatures. The activation energy, therefore, will be equal to 19.7 kJ / mol at all temperatures, and the rate constants will have the values of 0.003942; 0.005346; 0.007637; 0.017836 (see Fig. 2).

The Kinetics program for calculating the kinetic characteristics was tested on calculations of various reactions in the process of complex fluoride processing of aluminosilicate and silicate raw materials with the extraction of useful products.

Bibliographic reference

Pushkin A.A., Rimkevich V.S. PROGRAM FOR CALCULATING THE KINETICS OF HETEROPHASE REACTIONS IN THE LANGUAGE VISUAL BASIC COMMUNITY 2015 // Fundamental Research. - 2017. - No. 10-3. - S. 518-523;
URL: http://fundamental-research.ru/ru/article/view?id=41868 (date accessed: 23.06.2019). We bring to your attention the journals published by the "Academy of Natural Sciences"

There are many programs for scientific work. There are highly specialized, there are general purposes, there are paid and free programs... All of them, one way or another, should help process the data and build graphs.
The wide-profile program allows you to export data from ASCII files (txt or dat), manipulate data, plot a graph, perform smoothing, approximate data with a user function or standard functions, and much more. The most important thing is that the program is convenient to use and the graphics are suitable for publication.
The de facto standard for building scientific graphics is Origin, and, oddly enough, Excel. Although Excel is not good at plotting, and working with graphics leaves much to be desired, sometimes it is very convenient to work in it. Here you can also mention the lesser-known paid programs SigmaPlot, Grapher, Kaleidagraph, IgorPro and of course the biggest monster TechPlot. These programs are expensive or very expensive. The question arises, is it possible to replace them with free analogs? Completely and completely - no. Although the basic functions that ordinary scientists and students use are easy. You don't have to use Photoshop to remove red-eye: you can use free Xnview. So it is in the world of scientific programs. There is a replacement. And you can always find a program that will perform the operations you need.
As mentioned above, there are programs of a wide profile, and they are to some extent analogous to Origin. There are highly specialized programs: they are designed to approximate data by user functions or standard ones; to digitize data from a printed plot in a magazine or an old plot from a plotter. These programs will be discussed below.

Origin replacement software:

Programs for data approximation by user functions or standard ones:
PeakFit
Fityk 0.9.2
Programs for digitizing graphs:
GetData (free for the former USSR)

There is a separate class of programs that uses the "command line":

I wanted to compare the results of modeling a simple system (like "body on a string") with three different packages. The results matched, but the comparison process itself turned out to be very interesting. I tried to explain the peculiarities of using each product, its strengths and weaknesses when calculating the dynamics of mechanical systems. In addition, there was practically no information in Russian about the use of MapleSim at the time of this writing.

Features of numerical simulation of the dynamics of an experimental tether system using software based on the Python language

Scientific computing in C ++

Drawing graphs in C ++. I was interested in a simple library for drawing two-dimensional graphs. In the course of the search, the task was clarified, and this is what was found ...
Integration of ordinary differential equations in C ++. This requires libraries of integrators (solvers) and vector-matrix operations.
A linear algebra library in C ++. Setting up Armadillo. Advantages: 1) fast; 2) there is everything I need, for example, row matrices and columns, not just vectors (rows and columns are inherited from matrices); 3) the quality of the code (I can't do that :)).
Libraries for working with sparse matrices. Choosing a library for working with sparse matrices. SLAE solvers are required and cross-platform is desirable. I add the information I found here.

Computer mathematics systems

Popular systems of computer mathematics (SCM) Maple.
Giac is a free SCM with Maple compatibility mode.
Maxima is a popular free SCM.

MATLAB

Lectures for students. Examples of programs. Projects.

Free cross-platform package for scientific and engineering calculations, similar in capabilities to MATLAB.

Visual modeling packages

Simulink, Xcos and others ... Visual modeling allows you to create a computer model of a dynamic system in the form structural diagram without resorting to programming.

builds graphics and animations using commands. Performs an approximation. It can be used as a visualization library and a calculator (simpler MATLAB, but much more powerful than the built-in system one). Has a full-fledged programming language. Small, daring, free and cross-platform :)

Computer simulation of motion using physics engines

Useful information on how physics engines work. Models in Box2d and Bullet.

Putting together PDE solvers and finite element analysis packages that use these solvers.

Specialized software for conducting scientific research, collecting scientific (experimental) statistics and performing special scientific calculations based on the collected data is not so widely known. One of the areas of scientific research in which specialized scientific software is most widely used is bioinformatics (Avogadro program), followed by programs for general mathematical, statistical and physical calculations (the most common are STATISTICA, MathCad, MathLab, MATHEMATICA). The third largest type of programs is programs for astronomical modeling and astronomical calculations.

□ for interaction;

□ to transfer knowledge in certain subjects;

□ for computer testing and training.

Multimedia programs

The class of multimedia software includes programs with which you can create, edit, save and play multimedia data, that is, data containing stationary and moving images, sound. Multimedia software includes a number of very popular programs: graphic editors of raster formats AdobePhotoshop and GIMP, vector graphic editors CorelDraw and CorelXara, programs for creating and editing flash-animation, programs for working with sound, and a number of multimedia players from programs viewing pictures to DVD players.

Accounting programs

Accounting programs represent a huge class of applications. It can be both standalone software products and software modules included in the information system. Among domestic accounting programs, the most famous program is 1C: Accounting, which includes modules for personnel accounting (1C-personnel), warehouse accounting (1C-warehouse), planning of financial activities of industrial enterprises (1C-enterprise) and trading firms (1C-trade ). This software product is commercial.

Among the free software, there is also a solution for automating the accounting and economic accounting of enterprises (Ananas), which, if properly applied, may in many cases turn out to be more expedient than the rather expensive 1C system that requires special training.

Programs for financial calculations and forecasting

The main purpose of such programs is to carry out financial calculations. Such programs can perform the following functions:

□ development of a business plan for the enterprise;

□ business development design;

□ analysis of the financial condition of the company based on its financial statements;

□ calculation of financial indicators;

□ calculation of the borrower's creditworthiness;

□ preparation of the company's annual report;

□ comparison of the financial condition of the company with competing companies;

□ analysis of profitability, solvency, liquidity and financial stability;

□ analysis of planned investment activities.

An example of this type of software is the ExpertSystems software package: ProjectExpert, AuditExpert and PrimeExpert. These programs allow you to perform all the mentioned types of financial analysis and planning, assessing the risks and opportunities of the enterprise.

Engineering design software

The most famous programs of this class are AutodeskAutokad in all modifications, which allow for computer-aided design from mechanical parts to chemical compounds, and GraphisoftArchiCAD, which is intended for architectural design.

In addition to these very expensive software products, there is a whole line of various kinds of specialized programs, both commercial and free.

Business software

Business software includes a wide variety of types of software packages:

□ software for managing the work of an industrial enterprise;

□ process control software;

□ specialized software for industries;

□ specialized software by type of production;

□ specialized information systems for types of business;

□ software for small businesses;

□ software for networked business.

For large and medium-sized enterprises, ready-made resource planning systems (EnterpriseResourcePlanning - ERP) have already become the standard. The most famous software packages of this class are SAPR / 3 from SAPAG and OracleeBusinessSuite from Oracle. Of the Russian software packages, the most widespread are the Galaktika ERP package from the Galaktika corporation, as well as 1C: Enterprise.

RP-systems are widely used due to their modular structure, which allows flexible configuration of the software product for the needs of any enterprise. For example, OracleeBusinessSuite includes management subsystems:

□ business efficiency;

□ material flows;

□ customer relationships;

□ finance;

□ maintenance and repair;

□ personnel;

□ production;

□ projects;

□ life cycle;

□ logistics.

The ERP system is very flexible in customization, easily adaptable on site and can meet almost any business management needs.

Social challenges of software development. Human lack of freedom

The increasing freedom of the computer from software, and sometimes from disk drives and from devices for storing user information, in many ways, a blessing: all that a person needs is a computer network and the ability to connect to it. You can find programs on the net, perhaps even operating system, there are documents on the network, having edited or forwarded them, the person saves them again in network storages. At the same time, a person's freedom from software is exchanged for lack of freedom in another respect. What is the degree of confidentiality, security, availability of documents?

It is pleasant to enter the “intelligent virtual house”, which in everything corresponds to your desires and tries to predict them. But who can guarantee that tomorrow it will also be your desires, and not the desires of some hacker who hacked the information management system of your "smart home"?

Therefore, it is possible to predict a period of long and wary attitude towards some trends in software development, at least until they are properly and reliably regulated in the legal field. Otherwise, the freedom granted by technology can turn into unexpected slavery.

Intellectual degradation

Computers are getting smarter with more sophisticated software. At the same time, the program interface is becoming easier and more fun. No need to think, no need to strain, the most complex technologies available in the form of colorful icons and pictures will do everything for you: they will count, evaluate, predict, select a spouse, prescribe a diet. There are many more answers on the Internet than people have questions, and this cannot but cause alarm. If a person does not train muscles, he degrades physically, if a person stops straining his thinking apparatus, he degrades intellectually. This is a very important challenge, which can only be adequately answered by a modern education system built with this challenge in mind, including the system of lifelong education.

Questions

1. How can you classify software according to the degree of its interaction with the hardware of the computer?

2. What classes of software do you know by type of licensing?

3. What is the difference between free, open source, commercial and proprietary software?

4. What is the difference between portable and middleware?

5. Classify software by the way it interacts with a computer network.

6. What is dangerous software?

7. What is a portable application?

8. List the classes of application software known to you.

9. What are the main functions of a word processor?

10. What requirements should a modern spreadsheet meet?

11. What is the main and additional functionality of the program for creating and demonstrating presentations?

12. Are the programs included in the MicrosoftOffice and OpenOffice.org packages functionally identical?

13. What (with a list of functions) is the project management software for?

14. What functionality is important for a modern word processor?

15. What are the functional differences between MicrosoftWord and OpenOffice.orgWriter?

16. List the main functions of the table processor.

17. What is the additional functionality of the spreadsheet processor?

18. What are pivot tables, what are they for?

19. What is the purpose and typical functionality of the organizer?

20. What electronic document management systems do you know?

21. What is the basic functionality of the electronic document management system?

22. Creating a presentation using PowerPoint.

23. What programs for working with Internet services do you know?

24. What functions does educational software perform?

25. How to create documents and spreadsheets in common "office" formats without installing an office suite on your computer?

26. What are the prospects for software development?

27. What are the social consequences of intense human interaction with modern software?

28. Social challenges of software development

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