SEARCH · Engineering Papers
Results for “Molecular simulation”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Determining Ion Activity Coefficients in Ion-Exchange Membranes with Machine Learning and Molecular Dynamics Simulations
Not Available
Overcoming the Chemical Complexity Bottleneck in on-the-Fly Machine Learned Molecular Dynamics Simulations
Not Available
Improved Treatment of 1–4 Interactions in Force Fields for Molecular Dynamics Simulations
Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled nonbonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield accurate torsional energy barriers, it often leads to inaccurate forces and erroneous geometries and creates an interdependence between dihedral terms and nonbonded interactions, complicating parametrization and reducing transferability. Here, in this paper, we demonstrate that 1-4 interactions can be accurately modeled using only bonded coupling terms, eliminating the need for arbitrarily scaled nonbonded interactions altogether. Furthermore, by leveraging the automated parametrization capabilities of the Q-Force toolkit, we efficiently determine the necessary coupling terms without the need for manual adjustment. Our approach is first validated on a range of small molecule systems, encompassing both flexible and rigid structures, and shows a significant improvement in force field accuracy, obtaining subkcal/mol mean absolute error for every molecule tested. We further extend the bonded-only model for 1-4 interactions to Amber ff14sb, CHARMM36, and OPLS-AA force fields to reproduce ab initio gas and implicit solvent ϕ,ψ surfaces of alanine dipeptide.
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies
Explore the source record for details and available documents.
Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study
Not Available
Multiscale Molecular Dynamics Simulations of an Active Self-Assembling Material
Not provided.
Transport Properties of Liquid Pentaerythritol Tetranitrate (PETN) from Molecular Dynamics Simulations
Not Available
Molecular Dynamics Simulations of Reverse Osmosis in Silica Nanopores
Not Available