Using small database and energy descriptors to predict molecular thermodynamic energies through mediated learning models
C Chen, S Deng, S Li - Chemical Engineering Journal, 2024 - Elsevier
Delta machine learning (DML) models have paved a new way to obtaining high fidelity ab
initio simulation results of materials by using quantities with lower computational cost as …
initio simulation results of materials by using quantities with lower computational cost as …
Pressure, temperature, and orientation dependent thermal conductivity of pentaerythritol tetranitrate (PETN)
R Perriot - Journal of Applied Physics, 2021 - pubs.aip.org
We use reverse non-equilibrium molecular dynamics to determine the thermal conductivity
tensor, κ, of tetragonal pentaerythritol tetranitrate (PETN). The most stable form under …
tensor, κ, of tetragonal pentaerythritol tetranitrate (PETN). The most stable form under …
Thermodynamic properties calculations of Cu‐based species
This work focuses on the thermodynamic property calculations of seven copper‐based
species, namely copper, copper oxide, copper hydroxide, copper nitrate, and copper …
species, namely copper, copper oxide, copper hydroxide, copper nitrate, and copper …
Получение изотермических характеристик, параметров уравнения состояния для PETN методами ре акционной молекулярной динамики и темодинамики
СА Губин, СА Козлова, ИВ Маклашова - Горение и взрыв, 2022 - elibrary.ru
Методом молекулярной динамики (МД) в программном пакете LAMMPS (Large-scale
Atom-ic/Molecular Massively Parallel Simulator) с использованием реакционного …
Atom-ic/Molecular Massively Parallel Simulator) с использованием реакционного …