Machine learning for molecular simulations of crystal nucleation and growth
Not provided.
Materials Science↗
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.
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Molecular simulations of gas adsorption and transport in kerogen and the associated chemo-mechanical effects.
Abstract not provided.
HO, Tuan↗
Discoveries regarding gibbsite nanoparticle behavior using molecular simulation.
Abstract not provided.
Criscenti, Louise↗
Structural Properties of Organically Modified Aluminum Oxyhydroxide Nanomaterials from Molecular Simulation.
Abstract not provided.
Greathouse, Jeffery↗
Structural Properties of Organically Modified Boehmite Nanomaterials from Molecular Simulation
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Greathouse, Jeffery A.↗
Molecular simulations of H2 intercalation into montmorillonite interlayers in a geological gas storage
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Ho, Tuan Anh↗
Molecular Simulations of Polymer Nanocomposites
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Frischknecht, Amalie↗
Effect of Layer Bending on Montmorillonite Hydration and Structure from Molecular Simulation
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Greathouse, Jeffery A.↗
Molecular Simulations of Engineered Barrier Systems with Enhanced Anionic Radionuclide Sorption
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Winetrout, Jordan Jacob↗
Predicting Silver Chloride Hydration Numbers in High-Temperature Water Vapor with Machine Learning and First-Principles Molecular Simulations
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Inorganic and Physical Chemistry↗
Plant Terpenoid Permeability through Biological Membranes Explored via Molecular Simulations
Input structures for a manuscript, along with selected output data and structures. This directory structure contains a cut-down copy of the directories used to generate the simulation data and the analysis.
Carrier Proteins/metabolism↗
Accelerating molecular simulations with machine-learned interatomic potentials on ML hardware
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Li, Ying Wai↗
Molecular Simulation of Nanoparticle-Nanopore Interactions: Adsorption Aggregation and Fracture.
Abstract not provided.
Criscenti, Louise↗
Molecular Simulations of Complex Fluid Interactions with Clay Mineral Surfaces.
Abstract not provided.
Greathouse, Jeffery A.↗
Molecular Simulation of Soft Matter Self-Assembly and Phase Behavior.
Abstract not provided.
Santos, Andrew↗
Structural Properties of Organically Modified Aluminum Oxyhydroxide Nanomaterials from Molecular Simulation.
Abstract not provided.
Greathouse, Jeffery↗
Inverse Bioproduct Design Through Machine Learning and Molecular Simulation
This work aims to identify performance advantaged bioproducts (PABPs) through computational property prediction. A major goal of this project is to guide targeted synthesis of polymers and small molecule materials to those that have the highest likelihood of performance advantages.
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