Zobrazeno 1 - 10
of 137
pro vyhledávání: '"D. D. Klug"'
Two-Temperature Pair Potentials and Phonon Spectra for Simple Metals in the Warm Dense Matter Regime
Publikováno v:
Contributions to Plasma Physics. 55:144-151
We develop ion-ion pair potentials for Al, Na and K for densities and temperatures relevant to the warm-densematter (WDM) regime. Furthermore, we emphasize non-equilibrium states where the ion temperature Ti differs from the electron temperature Te.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8364f86982f20eb7f09ee11234d1d68f
https://doi.org/10.1002/ctpp.201400092
https://doi.org/10.1002/ctpp.201400092
We study the conductivities $\sigma$ of (i) the equilibrium isochoric state ($\sigma_{\rm is}$), (ii) the equilibrium isobaric state ($\sigma_{\rm ib}$), and also the (iii) non-equilibrium ultrafast matter (UFM) state ($\sigma_{\rm uf}$) with the ion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1438983ec0069062cb659aa15845287a
https://nrc-publications.canada.ca/eng/view/object/?id=dc58373b-7f7c-41f0-a4d2-5d157412b40d
https://nrc-publications.canada.ca/eng/view/object/?id=dc58373b-7f7c-41f0-a4d2-5d157412b40d
Using the two-temperature model for ultrafast matter (UFM), we compare the equation of state, pair-distribution functions $g(r)$, and phonons using the neutral pseudoatom (NPA) model with results from density-functional theory (DFT) codes and molecul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::66355aad3d24bf631f88dad4db025e8a
https://doi.org/10.1103/physreve.95.043201
https://doi.org/10.1103/physreve.95.043201
Publikováno v:
Physical review. E. 94(5-1)
Ultrafast laser experiments yield increasingly reliable data on warm dense matter, but their interpretation requires theoretical models. We employ an efficient density functional neutral-pseudoatom hypernetted-chain (NPA-HNC) model with accuracy comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de7128d44acf8a469678ef8bcf1fda4f
https://pubmed.ncbi.nlm.nih.gov/27967139
https://pubmed.ncbi.nlm.nih.gov/27967139
Autor:
C. D. Martin, Christopher I. Ratcliffe, L. Yang, Bryan C. Chakoumakos, John A. Ripmeester, Igor L. Moudrakovski, John B. Parise, Lars Ehm, D. D. Klug, Christopher A. Tulk
Publikováno v:
Proceedings of the National Academy of Sciences. 106:6060-6064
Atoms and molecules
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0f186795c07b863f4d3e230194b5b5be
https://doi.org/10.1073/pnas.0809342106
https://doi.org/10.1073/pnas.0809342106
Autor:
Nicolas Blouin, Isabelle Lévesque, ‡ Pier-Olivier Bertrand, Gianni Zotti, Mario Leclerc, Xing Gao, Sandro Zecchin, Christopher I. Ratcliffe, and Faming Gao, D. D. Klug, John S. Tse
Publikováno v:
Chemistry of Materials. 19:2128-2138
In a quest for thermoelectric polymeric materials novel polycarbazole and polyindolocarbazole derivatives were synthesized. Alkyl side chains on the carbazole cycle and different side chains (alkyl or benzoyl) on the nitrogen atom of the backbone uni
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a2ca381f9b6ddfe32a36aa9ad7cd6f45
https://doi.org/10.1021/cm070063h
https://doi.org/10.1021/cm070063h
Publikováno v:
Journal of Chemical Physics, 117, 6637-6645. American Institute of Physics
We have studied the dynamical properties of doubly and singly occupied structure II N2 clathrate hydrates by performing a series of classical molecular dynamics calculations. The intermolecular vibrational density of states of the guest molecules sho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f4808412f1035c77c8bb26b92ea9e062
https://doi.org/10.1063/1.1502645
https://doi.org/10.1063/1.1502645
Publikováno v:
The Journal of chemical physics. 141(17)
A deuterated sample of CO2 structure I (sI) clathrate hydrate (CO2·8.3 D2O) has been formed and neutron diffraction experiments up to 1.0 GPa at 240 K were performed. The sI CO2 hydrate transformed at 0.7 GPa into the high pressure phase that had be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d88dd66316e21772299da45e11428535
https://pubmed.ncbi.nlm.nih.gov/25381527
https://pubmed.ncbi.nlm.nih.gov/25381527
Publikováno v:
Journal of Chemical Physics, 114(13), 5745-5754. American Institute of Physics
Classical molecular dynamics calculations were performed for a structure II clathrate hydrate with N2 guest molecules in order to investigate the possibility of double occupancy, i.e., two N2 molecules inside one large cage. For all of the pressures,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce2ab1d1d00f7ef3b59f3dbc9f44f647
https://doi.org/10.1063/1.1352078
https://doi.org/10.1063/1.1352078
Publikováno v:
Journal of Chemical Physics, 115, 10500-10508. American Institute of Physics
We have performed molecular dynamics calculations to obtain a number of properties of a doubly occupied structure II N2 clathrate hydrate, in particular to study its behavior under higher pressures. The calculated neutron diffraction pattern is in ag
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6987d52b0704b5a324254a288498517b
https://dare.uva.nl/personal/pure/en/publications/molecular-dynamics-simulation-study-of-the-properties-of-doubly-occupied-n2-clathrate-hydrates(fb14e55f-9484-4c76-a0c8-0f9e58df3377).html
https://dare.uva.nl/personal/pure/en/publications/molecular-dynamics-simulation-study-of-the-properties-of-doubly-occupied-n2-clathrate-hydrates(fb14e55f-9484-4c76-a0c8-0f9e58df3377).html