MD simulations Phase IV-V H2

Name: MD simulations Phase IV-V H2
Creator: School of Physics and Astronomy. The University of Edinburgh
Published: 2019-05-13T11:05:08+08:00

DataCite Commons2023-04-27 更新2025-04-17 收录

高压氢相变模拟

材料分子动力学

数据链接：

https://datashare.ed.ac.uk/handle/10283/3326 数据链接链接失效反馈

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资源简介：

Data supporting the thesis "Theoretical investigation of solid hydrogen and deuterium" Magdau, Ioan-Bogdan (2016) [PhD thesis].

提供机构：

School of Physics and Astronomy. The University of Edinburgh

创建时间：

2019-05-13

Computational Study of Ground-State Destabilization Effects and Dipole–Dipole Interaction Energies in Amphidynamic Crystals

材料分子动力学

响应性材料设计

Ground-state destabilization is a promising strategy to modulate rotational barriers in amphidynamic crystals. Density functional theory studies of polar phenylenes installed as rotators in pillared p

NIAID Data Ecosystem70

Supporting information for the role of the Rxtrafibrillar volume on the mechanical properties of molecular models of mineralized bone microfibrils

骨微纤维力学模拟

材料分子动力学

These files and scripts belong to the Supporting Information of the article: The Role of the Extrafibrillar Volume on the Mechanical Properties of Molecular Models of Mineralized Bone Microfibrils Ama

REDU2022-01-01 更新60

Exploring dielectric spectra of polymer through molecular dynamics simulations

聚合物介电性能

材料分子动力学

In this work, poly(N-isopropylacrylamide) (PNIPAM) was used as a research object to explore the feasibility of molecular dynamics (MD) simulations to study the dielectric properties of polymers. A com

NIAID Data Ecosystem40

Large scale molecular dynamics simulation model of magnesium battery electrolyte

镁电池电解质模拟

材料分子动力学

A model for large-scale molecular dynamics simulation of magnesium batteries, including three solvent components and one magnesium salt. The solvents are DME, DGM, and THF/DMA, and the magnesium salt

Figshare2024-10-03 更新70

核材料热物理性质模拟

材料分子动力学

Contains input files and data used to generate the figures of the article: Molecular dynamics simulations for the prediction of thermophysical properties of plutonium-based molten salts(Giovanni Pire

Zenodo2024-09-25 更新40

MD simulations Phase IV-V H2

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