Development of models and methods for the molecular simulation of large systems and molecules

TL;DR

This paper discusses the development of new molecular models and methods for simulating large systems, emphasizing force field accuracy, computational efficiency, and applications to complex molecules and nucleation processes.

Contribution

It introduces new models for CO2 and cyclohexanol, a novel model development method, and applies force fields to simulate PNIPAAm hydrogel and nucleation.

Findings

New CO2 and cyclohexanol models developed

Force fields successfully applied to hydrogel and nucleation simulations

Enhanced methods for large-scale molecular dynamics simulations

Abstract

The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models and the usage of force fields from the literature in large systems are presented. Both tasks lead to time consuming simulations that require massively parallel high performance computing. In the present work, new models for carbon dioxide and cyclohexanolare discussed and a new method for the model development is introduced. Force fields and models for the simulation of PNIPAAm hydrogel in pure water and sodium chloride solution are tested and verified and applied to the simulation of nucleation processes.