Results 131 to 140 of about 8,369 (238)
Heat Flux for Many-Body Interactions: Corrections to LAMMPS
, 2019 The virial stress tensor-based instantaneous heat flux, which is used by LAMMPS, is only valid for the small subset of simulations that contain only pairwise interactions.
Paul Boone (7340498) +2 more
core +1 more source
Advanced Engineering Materials, Volume 28, Issue 20, 21 October 2026.Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari +5 more
wiley +1 more source
МОДЕЛЮВАННЯ ПІРОЛІЗУ ПОЛІЕТИЛЕНУ ВИСОКОЇ ЩІЛЬНОСТІ З ВИКОРИСТАННЯМ СИЛОВОГО ПОЛЯ REAXFF
Ecology, Human, SocietyДосліджено процес піролізу поліетилену високої щільності (ПВЩ) за допомогою молекулярно-динамічного моделювання з використанням реакційного силового поля ReaxFF.
Hlib TETERIATNYKOV +3 more
doaj +1 more source
A LAMMPS implementation of volume–temperature replica exchange molecular dynamics
, 2015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract A driver module for executing volume–temperature replica exchange molecular dynamics (VTREMD) was developed for the LAMMPS package. As a
Liu, L (via Mendeley Data) +1 more
core +1 more source
Toward Full Interoperability in Materials Science: Integrating Workflows With Knowledge Graphs
Advanced Engineering Materials, Volume 28, Issue 20, 21 October 2026.The connection of conceptual workflow design, portable execution, and ontology‐based semantics leading to provenance‐rich knowledge graphs are main contributors to interoperability in materials science and a prerequisite to AI‐assisted orchestration and for interoperable Materials Acceleration Platforms.
Jan Janssen +14 more
wiley +1 more source
Supporting AI Readiness Through Digital Workflows in Materials Science
Advanced Engineering Materials, Volume 28, Issue 20, 21 October 2026.Digitalization drives innovation in materials science by connecting data silos and turning heterogeneous processes into reusable research pipelines. Across 13 MaterialDigital projects, digital workflows reveal complementary pathways toward AI‐ready materials research, founded on structured data, persistent artifacts, executable orchestration, and ...
Marian Bruns +67 more
wiley +1 more source
Quantifying the Effects of Nickel on Earth’s Inner‐Core Nucleation
Geophysical Research Letters, Volume 53, Issue 19, 16 October 2026.Abstract The formation of Earth’s solid inner core marks a major transition in the thermal and chemical evolution of the deep Earth, yet its origin remains paradoxical, as initial nucleation appears to require unrealistically large undercooling in the outer core.
Jiahui Zhai +3 more
wiley +1 more source
Architectural design of anode materials for superior alkali-ion (Li/Na/K) batteries storage
Scientific ReportsDeveloping high-performance anode materials remains a significant challenge for clean energy storage systems. Herein, we investigated the (MXene/MoSe2@C) heterostructure hybrid nanostructure as a superior anode material for application in lithium, sodium,
Afsaneh Ghahari, Heidar Raissi
doaj +1 more source
Atomistic modeling of different loading paths in single crystal copper and aluminum
Fracture and Structural Integrity, 2016 Utilizing molecular dynamics (MD) integration model we have investigated some of the relevant physical processes caused by different loading paths at the atomic level in Cu and Al monocrystal specimen. Interactions among the atoms in the bulk are modeled
R. Pezer, I. Trapic
doaj
Progress toward a Better BOCS: Systematic Coarse-Graining with Local Density Potentials. [PDF]
J Chem Theory ComputLesniewski MC, DeLyser MR, Noid WG.
europepmc +1 more source