Zobrazeno 1 - 10
of 19
pro vyhledávání: '"William D. Mattson"'
Publikováno v:
The Journal of chemical physics. 153(6)
A new approach to identify chemical species from molecular dynamics (MD) simulations of reacting materials under extreme temperatures and pressures is presented. The approach is based on bond-distance and vibrational criteria, derived from the examin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b30837dcc887c49b4554e3f4f746b686
https://pubmed.ncbi.nlm.nih.gov/35287448
https://pubmed.ncbi.nlm.nih.gov/35287448
Publikováno v:
The Journal of Physical Chemistry C. 121:1140-1145
Nanodiamond (ND) is a unique material that exhibits interesting surface properties and is capable of storing strain energy. Molecular dynamics simulations using density functional theory were performed on a variety of ND particles, some of which were
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::73f9d25842b715576da406657066117b
https://doi.org/10.1021/acs.jpcc.6b09917
https://doi.org/10.1021/acs.jpcc.6b09917
Autor:
William D. Mattson, Donald F. Johnson
Publikováno v:
Diamond and Related Materials. 58:155-160
Using first-principles DFT calculations, we have investigated morphology effects on the properties due to surface reconstruction of C nanodiamond and cubic-BN nanoparticles. Geometry optimization of simple sphere-like nanoparticles leads to spontaneo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6324d8f0b5c8fdad7bd6b8667aa96261
https://doi.org/10.1016/j.diamond.2015.07.001
https://doi.org/10.1016/j.diamond.2015.07.001
Autor:
Donald F. Johnson, William D. Mattson
Publikováno v:
AIP Conference Proceedings.
Nanoparticles (NPs) are a unique class of material with highly functionalizable surfaces and exciting applications. With a large surface-to-volume ratio and potentially high surface tension, shocked nanoparticles might display unique materials behavi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ec04ea81ffd6eeaea0e295c094f89359
https://doi.org/10.1063/1.4971603
https://doi.org/10.1063/1.4971603
Publikováno v:
Computer Physics Communications. 185:1987-1998
A parallel implementation of the Shardlow splitting algorithm (SSA) for Dissipative Particle Dynamics (DPD) simulations is presented. The isothermal and isoenergetic SSA implementations are compared to the DPD version of the velocity-Verlet integrato
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e9ad238ee8a0c85e8599dc2a65606268
https://doi.org/10.1016/j.cpc.2014.03.029
https://doi.org/10.1016/j.cpc.2014.03.029
Publikováno v:
Chemical Physics Letters. 731:136580
Continuum stress fields have become a routine analysis for molecular simulations of heterogeneous materials and processes, including crystalline defects, voids, interfaces, and shock waves. Such stress fields are often computed as a localized measure
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b8d0b161950756d45130e43f9517049
https://doi.org/10.1016/j.cplett.2019.07.008
https://doi.org/10.1016/j.cplett.2019.07.008
A user manual and source code files are provided for the implementation of the constant energy Dissipative Particle Dynamics method into the highly scalable Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) simulation software. The c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cf8f5ac27c8e0e0e2aa7b5635cf85c89
https://doi.org/10.21236/ada606466
https://doi.org/10.21236/ada606466
Publikováno v:
Physical Review E. 57:5106-5111
A molecular dynamics investigation of the effects of a diluent on the detonation of a model crystalline explosive is presented. The diluent, a heavy material that cannot exothermally react with any species of the system, is inserted into the crystall
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d3477d42e74a0d491e4183e66958d43
https://doi.org/10.1103/physreve.57.5106
https://doi.org/10.1103/physreve.57.5106
Publikováno v:
MRS Proceedings. 1405
We studied the early stages of polymerization of CO under pressure. We performed DFT simulations of 128 and 432 atom models. Structures of random networks found at zero temperature were used for equilibration at 100 K by employing first principles MD
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::89dee592e63b2ba86f3b200cf32de319
https://doi.org/10.1557/opl.2012.345
https://doi.org/10.1557/opl.2012.345
Autor:
William D. Mattson, Radhakrishnan Balu
Publikováno v:
Physical Review B. 83
Quantum-mechanical calculations based on density functional theory are used to study the shock response of the polymeric cubic gauche phase of nitrogen (cg-N), proposed as an alternative energetic ingredient to those used in conventional explosive fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::af56ac0d713dd1327a08a5d9f3ed4ad2
https://doi.org/10.1103/physrevb.83.174105
https://doi.org/10.1103/physrevb.83.174105