Advancing the Molecular Simulation Design Framework (MoSDeF) for Modeling Polymeric Nanomaterials

Abstract

The Molecular Simulation Design Framework (MoSDeF) is a suite of Python libraries designed to assist with the initialization of molecular structures for computational simulation. With a versatile and extensible architecture, MoSDeF can be used to create a wide range of molecular models and output these molecular structures to syntactically correct file formats to perform molecular simulation. The toolkit also allows researchers to encapsulate and automate these complex routines, thereby enabling the creation of fully automated simulation workflows. This dissertation outlines the significant advancements in MoSDeF, highlighting its pivotal role in streamlining the setup process for several molecular simulation studies. This work will demonstrate MoSDeF’s application in various research scenarios including the high-throughput screening of thin film coatings for lubrication, the development of scalable models for studying structural properties of polymeric pervaporation membranes, and its utility in ensuring reproducible molecular modeling results. The studies herein not only showcase MoSDeF’s effectiveness in current research applications but also its potential to advance the study of complex material systems.