Molecular Modeling
Fundamentals of quantum mechanics, statistical mechanics, and molecular-level modeling. Basics of computational chemistry and simulations using deterministic and stochastic methods (molecular dynamics and Monte Carlo) to calculate thermodynamic and transport properties of fluids and fluid mixtures.
CH EN
513
 Hours3.0 Credit, 3.0 Lecture, 0.0 Lab
 PrerequisitesCH EN 373; or CHEM 463; or concurrent enrollment.
 TaughtWinter odd years
Course Outcomes: 


Basics of Molecular Modeling

Understand and be conversant with the basic principles of molecular modeling. These include simple stochastic and deterministic simulations, the fundamental equations of statistical mechanics, computational chemistry, and molecular simulation Understand and be conversant with the basic principles of molecular modeling. These include simple stochastic and deterministic simulations, the fundamental equations of statistical mechanics, computational chemistry, and molecular simulation

Relating Molecular Concepts to Observables

Develop an intuitive thinking pattern that relates observable phenomena to molecular concepts

Calculate Thermophysical Properties

Be able to calculate a wide variety of thermophysical properties from fundamental molecular concepts using QSPR correlations, computational chemistry, molecular simulation, and statistical mechanics

Real Fluid Properties from Simulations

Understand the fundamental relations of statistical mechanics and how to apply them (analytically) to ideal gases and how to use them to evaluate real-fluid properties from molecular simulations

Developing, Running, and Interpreting Molecular Simulations

Be able to put together, run, and interpret the results of Monte Carlo and molecular dynamics simulations to study phenomena and/or properties

Obtaining Molecular Properties from Quantum Chemistry Calculations

Be able to use modern quantum chemical software to optimize molecular geometries and obtain molecular properties and descriptors using a model chemistry