Programming language Python in chemical engineering and chemistry

Diplomsko delo predstavlja uporabo programskega jezika Python za reševanje problemov v kemiji in kemijski tehnologiji, kar vključuje osnove programskega jezika, zbirko prosto dostopnih knjižnic ter primere nalog in rešitve z uporabo pythonske kode. Osnove programskega jezika so primerljive osnovam, ki so že del univerzitetnega študijskega programa, kjer sta študentom predstavljena programska jezika Fortran in Matlab. Največja prednost Pythona je zbirka modulov, ki so dostopni preko knjižnic ChemPy, NumPy, Matplotlib, Chemlib, Openpyxl in Xlsx Writer, ki smo jih opisali v drugem poglavju. Poleg zbirke knjižnic smo v poglavju predstavili osnove programiranja, osnovne podatkovne tipe programskega jezika Python ter kompleksnejše tipe, kot so funkcije, logične vrednosti in pogojni stavki. Na koncu poglavja smo predstavili uporabo knjižnic za grafično predstavitev podatkov in analizo rezultatov. Glavni del diplomskega dela so primeri nalog, ki so rešene z uporabo Python knjižnic, kjer smo predstavili kodo za določanje lastnosti produktov in reaktantov, stehiometrije, izračun toplote kemijskih reakcij in določanja topnosti. Na koncu smo dodali še nalogo primerjave rešitve naloge v fortranski kodi in pythonski kodi. Ugotovili smo, da je uporaba Pythona za reševanje problemov v kemiji in kemijskem inženirstvu priročna, preprosta in obsežna. Uporaba jezika je primerljiva fortranskemu, z uporabo knjižnic je pythonski jezik uporaben za širši nabor problemov kot fortranski jezik.This work aims to illustrate the programming language Python as a tool for solving problems in chemistry and chemical engineering, which includes programming language basics, advanced functions, a collection of open-source libraries, and examples with code. Programming language basics are comparable to those who are already a part of the university study program, where Fortran and Matlab are taught. However, Python holds many advantages especially since it contains a large number of modules that can be accessed through Python libraries, such as ChemPy, NumPy, Matplotlib, Chemlib, Openpyxl, and Xlsx Writer. We assembled their short descriptions and most valuable functions in chapter 2. Furthermore, this chapter contains programming language basics and advanced functions, for instance, logical operators and if statements. At the end of the second chapter, we present the use of functions from modules for plotting data and data analysis. The main part of this work is chapter 3, where we use module functions to solve simple chemistry problems, such as calculations of product and reactant properties, the stoichiometry of the chemical reaction, the heat of reaction, and solubility calculation. Finally, we give a comparison between Fortran and Python code, using the calculation of vapor pressure as an example. Based on the available resources, we have concluded that Python can be a useful tool with many applications for solving problems in chemistry and chemical engineering. The use of the language is similar to Fortran, but the use of libraries makes it useful for a wider range of problems than Fortran