Computer Applications for Chemical Engineers

Chemical engineers, like other engineers, are problem solvers. So, both students and practicing chemical engineers need to have some level of proficiency in the use of computer applications that can be of great aid in solving challenging engineering problems. In this blog, I present a list of computer applications that I consider to be very useful to chemical engineers.The applications are classified into the following categories: mathematical packages, process simulation packages, molecular simulation packages, computational chemistry packages, computational fluid dynamics (CFD) packages, and other packages.

In this blog, I present a list of computer applications that I consider to be very useful to chemical engineers.

Mathematical Packages

Here is a list of commonly used symbolic and numeric mathematical packages that enable users to carry out engineering calculations in quick and efficient manner.

MATLAB: A very powerful and versatile commercial computer package that can be used for math, graphics and programming.
Wolfram Mathematica: A state of the art commercial mathematical package with nearly 5,000 built-in functions covering all areas of technical computing. It is used in many technical, scientific, engineering, mathematical, and computing fields. The speed and ease at which Mathematica carries out complex symbolic computations is simply amazing.
GNU Octave: GNU Octave is a high-level language primarily intended for numerical computations. It is typically used for such problems as solving linear and nonlinear equations, numerical linear algebra, statistical analysis, and for performing other numerical experiments. It is a free software that runs on GNU/Linux, macOS, BSD, and Windows. Its syntax is largely compatible with MATLAB.
PTC Mathcad: This is a commercial computer package that allow users to manage engineering calculations by leveraging on its engineering notebook’s ease-of-use and familiarity with live mathematical notation and units intelligence.
POLYMATH: A computational system that has been specifically created for educational or professional use. The various POLYMATH programs allow the user to apply effective numerical analysis techniques during interactive problem solving on personal computers. POLYMATH is a commercial software.
Microsoft Excel: Excel is a spreadsheet that forms part of Microsoft Office suite of software developed by Microsoft. It is a commercial package that features calculation, graphing tools, pivot tables, and a macro programming language called Visual Basic for Applications (VBA).
Python: A very rich, powerful, and easy to learn programming language. In addition, Python is free and open source.

Process Simulation Packages

These are packages used to mathematically model chemical processes, from single equipment (e.g. heat exchanger) to complete process plants (e.g. petroleum refinery).

Aspen HYSYS: This a process simulation package owned by AspenTech. It is one of the most widely used process simulation software in academia and petroleum/chemical industry for simulating . It can be used in carrying out steady-state and dynamic simulation, process design, performance modelling, and process optimization.This is a commercial software.
Aspen Plus: This is another commercial process simulator owned by AspenTech. You can check the following link for an excellent review on the differences between Aspen HYSYS and Aspen Plus: click here
CHEMCAD: According to Chemstation website, CHEMCAD is defined as "an integrated suite of intuitive chemical process simulation software that fits into the chemical engineering workflow and supercharges an engineer's efficiency". CHEMCAD is a commercial product.
DWSIM: This is a freely available open-source chemical process simulation package capable for simulating steady-state vapor–liquid, vapor–liquid-liquid, solid–liquid and aqueous electrolyte equilibrium processes.
SuperPro Designer: This is a commercial process simulation package that facilitates modeling, evaluation and optimization of integrated processes in a wide range of industries (Pharmaceutical, Biotech, Specialty Chemical, Food, Consumer Goods, Mineral Processing, Microelectronics, Water Purification, Wastewater Treatment, Air Pollution Control, etc.)
PRO-II: A commercial steady-state simulator that optimizes plant performance by improving process design, operational analysis, and performing engineering studies.

A comprehensive list of process simulation packages can be obtained here.

Molecular Simulation Packages

Materials Studio: A complete modeling and simulation environment designed to allow researchers in to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. Using Materials Studio, researchers in many industries are engineering better performing materials of all types, including pharmaceuticals, catalysts, polymers and composites, metals and alloys, batteries and fuel cells, and more. This is a commercial computer package.
MCCCS Towhee: The Monte Carlo for Complex Chemical Systems (MCCCS) program was first developed in 1994 in J. Ilja Siepmann's research group at the University of Minnesota. It is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble with particular attention paid to algorithms addressing molecule conformation sampling.Towhee is a publicly available simulation package.
DL POLY Classic: This is a parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov. It is issued free under a BSD license.
LAMMPS: A classical molecular dynamics code with a focus on materials modeling. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. It is distributed as an open source code under the terms of the GPL.