SEARCH · Engineering Papers
Results for “forcing fields”
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.
Evaluation of Sampling Algorithms Used for Bayesian Uncertainty Quantification of Molecular Dynamics Force Fields
Not Available
Many-Body Neural Network-Based Force Field for Structure-Based Coarse-Graining of Water
Not provided.
A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions
Not provided.
Molecular Dynamics Simulations of Supercritical Carbon Dioxide and Water using TraPPE and SWM4-NDP Force Fields
The increased levels of carbon dioxide (CO 2 ) emissions due to the combustion of fossil fuels and the consequential impact on global climate change have made CO 2 capture, storage, and utilization a significant area of focus for current research. In most electrochemical CO 2 applications, water is used as a proton donor due to its high availability and mobility and use as a polar solvent. Additionally, supercritical CO 2 is a promising avenue for electrochemical applications due to its unique chemical and physical properties. Consequently, understanding the interactions between water and supercritical CO 2 is of great importance for future electrochemical applications. Molecular dynamics (MD) simulation is a powerful tool that enables atomistic-resolution dynamics of molecular systems, which can complement and guide future experimental investigations. This study employed atomistic MD to study the cosolubilities, codiffusivities, and structure of supercritical CO 2 and water systems, with a polarizable water model (SWM4-NDP) and a nonpolarizable CO 2 model (TraPPE). Additionally, ab initio MD simulations were used to better understand how atomistic polarizable/nonpolarizable models compare to explicit modeling of electron densities. The polarizable water model exhibited substantial improvement in water-associated properties. In conclusion, we anticipate the development of a compatible polarizable CO 2 model to yield similar improvement, providing a pathway for realizing novel high-pressure electrochemical systems.
Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS 2
Not provided.
Implementing reactivity in molecular dynamics simulations with harmonic force fields
Not provided.
Flexible doorway controlled Na + ion diffusion in NaPSO glassy electrolytes from machine-learning force field simulations
Oxygen doping reduces free volume yet paradoxically enhances amorphous framework flexibility, facilitating Na + ion diffusion. This balance leads to an initial increase, then a decline, observed in conductivity of NaPSO electrolytes.
Choice of force fields and water models for sampling solution conformations of bacteriophage T4 lyso
Explore the source record for details and available documents.