Results 101 to 110 of about 8,369 (238)
D2.6 - OBMD library for LAMMPS
OBMD library with plugin for LAMMPS (including user guide, programmer’s manual, architectural document).
Papež, Petra +3 more
openaire +1 more source
Replication Data for: GG JGR LAMMPS simulations
Input files for LAMMPS Molecular Dynamics Simulator for data in GG JGR ...
Guttormsen, Gabrielle Wetzler
core +1 more source
Carbon Energy, EarlyView.We elucidate the fundamental influences of polymer polarity on Li+ ionic environments in solid polymer electrolytes by considering four critical components: Li+, FSI−, residual solvents, and polymer matrix. Beyond facilitating LiFSI dissociation and Li+ transport, our findings underscore previously overlooked roles of polymer polarity, thereby ...
Ji‐Oh Kim +7 more
wiley +1 more source
Deep Underground Science and Engineering, EarlyView.Rock fracture can ultimately be traced to atomic bond breakage. Taking quartz as a representative mineral, this paper employs molecular dynamics to identify the crack initiation and propagation mechanisms for single‐hole cases, as well as crack coalescence modes between double holes under compression, providing a physical basis for multiscale modeling ...
Sheng Li +4 more
wiley +1 more source
<p>This a lammps dump file for a model crosslinked system. Use this dump file to test the free volume code </p> <p>https://github.com/askforarun/Freevolumecode/tree/main</p ...
Sridhar, Arun Srikanth Sridhar
core +1 more source
Rearrangement Towards Stability: Plastic Shakedown in Granular Materials Under Thermal Cycles
International Journal for Numerical and Analytical Methods in Geomechanics, EarlyView.ABSTRACT Granular materials are routinely subjected to thermal cycling due to natural and anthropogenic phenomena. Despite the ubiquity of this occurrence and its relevance for science, engineering, and technology, the long‐term thermo‐mechanical response of granular materials to repeated heating and cooling remains poorly understood.
Naghmeh Mehraeen +1 more
wiley +1 more source
Polymer International, EarlyView.Side‐group functionalization enhances the reactivity and optoelectronic properties of poly(p‐phenylene vinylene) (PPV) derivatives for chemical sensing. PPV‐CN and PPV‐NO2 display strong interactions and pronounced responses, providing molecular‐level insights for designing high‐performance polymer‐based sensors.
Bruno Hori Barboza +3 more
wiley +1 more source
LAMMPS Examples for MSE 551 & Workshop
, 2014 These are the LAMMPS example files associated with the atomistics portion of MSE 551 at the University of Arizona and the "Molecular dynamics and LAMMPS workshop" that was hosted by the Graduate & Professional Student Council at the University of ...
Bringuier, Stefan
core +1 more source
Journal of Polymer Science, EarlyView.An integrated framework combining high‐throughput CG‐MD simulations, automated image‐based feature extraction, and supervised machine learning enables efficient, interpretable, and data‐driven prediction of block copolymer morphological behaviors.
Lan Xu, Zhaofan Li, Wenjie Xia
wiley +1 more source
Advancing LAMMPS performance on Intel Xeon Phi coprocessor
, 2018 LAMMPS is an open source code distributed under the public license. LAMMPS is designed to perform molecular dynamics simulations as fast as possible on a parallel system.
Vorsu, Sandeep Kumar
core +1 more source