Chemical simulations

Introduction: Computational methods at different size and time scales, as well as their applicability. The history of applied simulations. What properties can we determine and how? Quantum chemical and force field-based methods, continuous simulations, machine learning.

Basics: mathematical foundations (linear algebra, vectors, matrices, eigenvalue equations, solution methods, operators), physical foundations (quantum mechanics, Schrödinger equation, simple, chemically important quantum systems), optimization. Modern simulation tools: workstations, supercomputers, graphics processors. Modern simulation software packages.

Molecules: determination of molecular structure, description of optimization algorithms, calculation of vibrational (infrared and Raman) spectra, calculation of optical properties. Basics of quantum chemical methods: from qualitative understanding to accurate calculations: Hartree-Fock model, wave function-based calculations (Møller-Plesset, Coupled Clusters method), density functional theory-based calculations. Introduction of local bases, basis set superposition error.

 Reactivity: mapping reaction mechanisms, reaction rate, simulation of thermal and photochemical reactivity. How to calculate the accurate formation energies, reaction heats, activation enthalpies, activation entropies?

Extended systems and condensed phases: molecular dynamics, numerical solution of differential equations, time step, stability, algorithms, long time scale molecular dynamics simulations, Monte-Carlo methods, solvation. Simulation of periodic systems, introduction of plane wave bases. Descriptors, application of machine learning in molecular dynamics simulations.

Simulation of biochemical systems and polymers: force field-based methods, molecular mechanics, coarse-grained force fields, dissipative particle dynamics, QM/MM methods, modeling enzyme reactions, modeling polymer properties.

Electrochemical simulations: how can electrochemical reactions be modeled? Computational hydrogen electrode model, grand canonical density functional theory, simulation of electrochemical reactions.

Catalysts: simulation of multi-center reactions, reactive force fields, catalyst design, descriptor theory, scaling laws, application of machine learning

Chemical (laboratory and chemical industry) reactors: basics of fluid mechanics, microscopic derivation of fluid mechanics equations, basic fluid mechanics and thermal simulations,boundary conditions, solution methods for partial differential equations, meshing.,chemical kinetic simulations,numerical solution of ordinary differential equation systems,stiff differential equation systems,reactions in flowing media. Flames, gas phase chemical deposition and simulation of catalytic reactions.