United-atom P3HT workspace

NIAID Data Ecosystem2026-03-13 收录

高分子分子动力学模拟

有机电子材料计算

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https://zenodo.org/record/5911939 数据链接链接失效反馈

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Signac workspace of united-atom P3HT HOOMD molecular dynamics simulation data created using PlanckTon-flow and PlanckTon v0.6.1.

创建时间：

2022-01-28

Fully Atomistic Molecular Dynamics Simulations of Hydroxyl-Terminated Polybutadiene with Insights into Hydroxyl Aggregation

高分子分子动力学模拟

含能材料粘合剂机理

A fully atomistic model designed to reproduce the molecular weight and average functionality typical of commercial hydroxyl-terminated polybutadiene (HTPB) formulations is presented. The structural an

Figshare2020-03-24 更新20

MD simulations of poly(L-lactic acid) chains of various molecular weights in melt with tabulated dihedral potential

高分子分子动力学模拟

聚合物力场验证

Molecular Dynamics (MD) Simulations of poly(L-lactic acid) (PLLA) with different molecular weights in melt. The preparation of the systems is described elsewhere [1]. The dataset contains the product

Zenodo2025-10-19 更新00

Substantial Effect of Terminal Groups in cis -Polyisoprene: A Multiscale Molecular Dynamics Simulation Study

高分子分子动力学模拟

聚合物结构-性能关系

Hevea natural rubber (NR) consists of 99% cis-polyisoprene with dimethyl allyl-(trans-1,4-isoprene)2 (ω) and α terminal groups. These terminal groups provide excellent mechanical and physical properti

NIAID Data Ecosystem10

Reorganization energy (λ-) for electron transport (eV) calculated by using DFT at B3PW91/6-311++G (d, p) level of theory and Hammett value (σ) of DMB derivatives.

有机电子材料计算

电子传输性质预测

*reference [48]Reorganization energy (λ-) for electron transport (eV) calculated by using DFT at B3PW91/6-311++G (d, p) level of theory and Hammett value (σ) of DMB derivatives.

Figshare2015-12-02 更新00

United-atom P3HT workspace

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