Zobrazeno 1 - 10
of 45
pro vyhledávání: '"Romain Perriot"'
Autor:
Romain Perriot, M. J. Cawkwell
Publikováno v:
AIP Advances, Vol 12, Iss 8, Pp 085203-085203-13 (2022)
Using reverse non-equilibrium molecular dynamics simulations, we have determined the dependences on temperature and pressure of the thermal conductivity tensors for the monoclinic γ and ɛ polymorphs of hexanitrohexaazaisowurtzitane (HNIW or CL20).
Externí odkaz:
https://doaj.org/article/9da3d09b4e604cb8aa15173f8ff11468
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-8 (2017)
Diffusion plays an important role in sintering, damage tolerance and transport. Here authors perform classical and accelerated molecular dynamics simulations of vacancy-mediated cation diffusion in Gd2Ti2O7 pyrochlore and report non-monotonic evoluti
Externí odkaz:
https://doaj.org/article/c55c15f5bf7445c3842018087b432bf3
Publikováno v:
The journal of physical chemistry letters. 13(40)
Energetic materials undergo hundreds of chemical reactions during exothermic runaway, generally beginning with the breaking of the weakest chemical bond, the "trigger linkage." Herein we report the syntheses of a series of pentaerythritol tetranitrat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::781333c9aebc1d28f64fd801d9348f6a
https://pubmed.ncbi.nlm.nih.gov/36191261
https://pubmed.ncbi.nlm.nih.gov/36191261
Publikováno v:
The Journal of Physical Chemistry A. 124:3314-3328
We use density functional tight binding (DFTB) molecular dynamics (MD) simulations to determine the reaction rates of nitromethane CH3NO2 (NM) under high pressure (P=14--28 GPa), and temperature (1...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba44792eec3d2286baa70464199af148
https://doi.org/10.1021/acs.jpca.9b11897
https://doi.org/10.1021/acs.jpca.9b11897
Autor:
Blas P. Uberuaga, Romain Perriot
Publikováno v:
RSC Advances. 10:11737-11742
Complex materials, containing multiple chemical species, often exhibit chemical disorder or inversion. Typically, this disorder is viewed as spatially homogeneous throughout the material. Here, we show, using a simple grain boundary in MgAl2O4 spinel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ebf7b045e4a35383a2f5871d19893c0
https://doi.org/10.1039/d0ra00700e
https://doi.org/10.1039/d0ra00700e
Autor:
Christian F A Negre, Andrew Alvarado, Himanshu Singh, Joshua Finkelstein, Enrique Martinez, Romain Perriot
We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ‘slabs’ with periodic boundary conditions (PBCs) and non-periodic solids su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a0325f83533f67e815a1e00f71a3f9e3
Autor:
Christopher R. Stanek, Christopher Matthews, Blas P. Uberuaga, Michael W.D. Cooper, Romain Perriot, David A. Andersson
Publikováno v:
Journal of Nuclear Materials. 520:96-109
Diffusion of Xe atoms in UO2 fuel is important for nuclear fuel performance, and is enabled by interaction with U and O vacancies. Previous work using atomistic calculations based on density functional theory (DFT) and empirical potentials (EP) focus
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::949535bfcbe1e3c758a067bded7fb162
https://doi.org/10.1016/j.jnucmat.2019.03.050
https://doi.org/10.1016/j.jnucmat.2019.03.050
Anisotropic thermal conductivity and elasticity of RDX using impulsive stimulated thermal scattering
Publikováno v:
SHOCK COMPRESSION OF CONDENSED MATTER - 2019: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter.
Anisotropy of single crystals plays an integral role in meso-scale behavior of materials. In energetic materials, the anisotropy of thermal conductivity and elasticity plays a key role in hot spot generation during dynamic loading, potentially leadin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dce8d1f3cd5be06e58273636553db568
https://doi.org/10.1063/12.0000866
https://doi.org/10.1063/12.0000866
Autor:
Romain Perriot
Publikováno v:
Journal of Applied Physics. 131:039902
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a414a0d0bc66d70a391a47d48ee0b020
https://doi.org/10.1063/5.0084452
https://doi.org/10.1063/5.0084452
Autor:
Anders M. N. Niklasson, Christian F. A. Negre, Emanuel H. Rubensson, Marc J. Cawkwell, Susan M. Mniszewski, Romain Perriot
Publikováno v:
Journal of Chemical Theory and Computation. 15:190-200
Recursive Fermi-operator expansion methods for the calculation of the idempotent density matrix are valid only at zero electronic temperature with integer occupation numbers. We show how such methods can be modified to include fractional occupation n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::83a23ee6617f9a6387b65131fbd90545
https://doi.org/10.1021/acs.jctc.8b00887
https://doi.org/10.1021/acs.jctc.8b00887