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Items: 1 to 20 of 340

1.

Equilibrium and nonequilibrium molecular dynamics simulations of the thermal conductivity of molten alkali halides.

Galamba N, Nieto de Castro CA, Ely JF.

J Chem Phys. 2007 May 28;126(20):204511.

PMID:
17552782
2.

Thermal conductivity of molten alkali halides from equilibrium molecular dynamics simulations.

Galamba N, Nieto de Castro CA, Ely JF.

J Chem Phys. 2004 May 8;120(18):8676-82.

PMID:
15267797
3.

Shear viscosity of molten alkali halides from equilibrium and nonequilibrium molecular-dynamics simulations.

Galamba N, de Castro CA, Ely JF.

J Chem Phys. 2005 Jun 8;122(22):224501.

PMID:
15974685
4.

Equivalence of the EMD- and NEMD-based decomposition of thermal conductivity into microscopic building blocks.

Matsubara H, Kikugawa G, Ishikiriyama M, Yamashita S, Ohara T.

J Chem Phys. 2017 Sep 21;147(11):114104. doi: 10.1063/1.4990593.

PMID:
28938811
5.

Prediction of transport properties by molecular simulation: methanol and ethanol and their mixture.

Guevara-Carrion G, Nieto-Draghi C, Vrabec J, Hasse H.

J Phys Chem B. 2008 Dec 25;112(51):16664-74.

PMID:
19367909
6.

Thermal conductivity of ionic systems from equilibrium molecular dynamics.

Salanne M, Marrocchelli D, Merlet C, Ohtori N, Madden PA.

J Phys Condens Matter. 2011 Mar 16;23(10):102101. doi: 10.1088/0953-8984/23/10/102101. Epub 2011 Feb 18.

PMID:
21335634
7.

Nonequilibrium molecular dynamics simulations of heat flow in one-dimensional lattices

Zhang F, Isbister DJ, Evans DJ.

Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics. 2000 Apr;61(4 Pt A):3541-6.

PMID:
11088130
8.

Soret coefficient for liquid argon-krypton mixtures via equilibrium and nonequilibrium molecular dynamics: a comparison with experiments.

Perronace A, Ciccotti G, Leroy F, Fuchs AH, Rousseau B.

Phys Rev E Stat Nonlin Soft Matter Phys. 2002 Sep;66(3 Pt 1):031201. Epub 2002 Sep 18.

PMID:
12366100
9.

Thermal conductivity of highly asymmetric binary mixtures: how important are heat/mass coupling effects?

Armstrong J, Bresme F.

Phys Chem Chem Phys. 2014 Jun 28;16(24):12307-16. doi: 10.1039/c4cp00818a.

PMID:
24818599
10.

Thermal conductivity of molten alkali halides: Temperature and density dependence.

Ohtori N, Oono T, Takase K.

J Chem Phys. 2009 Jan 28;130(4):044505. doi: 10.1063/1.3064588.

PMID:
19191396
11.

Thermal conductivity of solid argon from molecular dynamics simulations.

Tretiakov KV, Scandolo S.

J Chem Phys. 2004 Feb 22;120(8):3765-9.

PMID:
15268540
12.

A nonequilibrium molecular dynamics method for thermal conductivities based on thermal noise.

Terao T, Müller-Plathe F.

J Chem Phys. 2005 Feb 22;122(8):81103.

PMID:
15836013
13.

Characteristics of thermal conductivity in classical water models.

Sirk TW, Moore S, Brown EF.

J Chem Phys. 2013 Feb 14;138(6):064505. doi: 10.1063/1.4789961.

PMID:
23425477
14.

Anisotropy of the thermal conductivity of stretched amorphous polystyrene in supercritical carbon dioxide studied by reverse nonequilibrium molecular dynamics simulations.

Algaer EA, Alaghemandi M, Böhm MC, Müller-Plathe F.

J Phys Chem B. 2009 Nov 5;113(44):14596-603. doi: 10.1021/jp906447a.

PMID:
19863137
15.

Transport properties of 2F <==> F2 in a temperature gradient as studied by molecular dynamics simulations.

Xu J, Kjelstrup S, Bedeaux D, Simon JM.

Phys Chem Chem Phys. 2007 Feb 28;9(8):969-81. Epub 2007 Jan 5.

PMID:
17301887
16.

Thermal conductivity of solid argon at high pressure and high temperature: a molecular dynamics study.

Tretiakov KV, Scandolo S.

J Chem Phys. 2004 Dec 8;121(22):11177-82.

PMID:
15634072
17.

Nonequilibrium molecular dynamics calculation of the thermal conductivity based on an improved relaxation scheme.

Cao BY.

J Chem Phys. 2008 Aug 21;129(7):074106. doi: 10.1063/1.2969762.

PMID:
19044759
18.

Thermal conductivity of amorphous polystyrene in supercritical carbon dioxide studied by reverse nonequilibrium molecular dynamics simulations.

Algaer EA, Alaghemandi M, Böhm MC, Müller-Plathe F.

J Phys Chem A. 2009 Oct 29;113(43):11487-94. doi: 10.1021/jp9009492.

PMID:
19569703
19.

Evaluation of heat current formulations for equilibrium molecular dynamics calculations of thermal conductivity.

Guajardo-Cuéllar A, Go DB, Sen M.

J Chem Phys. 2010 Mar 14;132(10):104111. doi: 10.1063/1.3358338.

PMID:
20232951

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