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Updated: Jan 12, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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数据优化的相似度指标和反应式机器学习力场的高效训练,用于碳化合物放射溶解

Kwangnam Kim1, Matthew P Kroonblawd1, Nir Goldman1,2

  • 1Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States.

Journal of chemical theory and computation
|October 31, 2025
PubMed
概括

一种新方法优化了用于聚合物放射溶解模拟的机器学习力场的训练数据. 这种方法显著减少了数据大小,同时提高了预测化学降解的准确性.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

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Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
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Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
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The radiation pressure applied by an electromagnetic wave on a perfectly absorbing surface equals the energy density of the wave. The wave's momentum also gets transferred to the surface when an electromagnetic wave is entirely absorbed by it. The rate at which momentum is transmitted to an absorbing surface perpendicular to the propagation direction equals the force on the surface.
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