Investigation of the local structure in sub and supercritical ammonia using the nearest neighbor approach: A molecular dynamics analysis

Journal of Physical Chemistry B

Volumn 114, Issue 46, 2010, Pages 15003-15010

  Vyalov, I ^a   Kiselev, M ^b   Tassaing, T ^c   Soetens, J C ^c   Idrissi, A ^a  

^a UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^b INSTITUTE OF SOLUTION CHEMISTRY   (Russian Federation)

^c INSTITUT DES SCIENCES MOLÉCULAIRES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; ATOMS; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; SOLVATION;

AMMONIA MOLECULES; ATOMIC PARTIAL CHARGES; ATOMIC SITES; AVERAGE DISTANCE; CONCOMITANT DECREASE; CRITICAL TEMPERATURES; EXPERIMENTAL DATA; HIGH TEMPERATURE; HYDROGEN BONDINGS; INTERACTION ENERGIES; INTERACTION POTENTIAL MODELS; LENNARD-JONES PAIR POTENTIAL; LIQUID-GAS COEXISTENCE CURVES; LOCAL STRUCTURE; LOW TEMPERATURES; MOLECULAR AXES; MOLECULAR DYNAMICS SIMULATIONS; MUTUAL ORIENTATION; NEAREST NEIGHBOR DISTRIBUTION; NEAREST NEIGHBORS; NEAREST-NEIGHBOR APPROACHES; NITROGEN ATOM; NONLINEAR BEHAVIOR; POTENTIAL MODEL; RADIAL DISTRIBUTION FUNCTIONS; RADIAL DISTRIBUTIONS; SHORT DISTANCES; SOLVATION SHELL; SPATIAL EXTENT; STRUCTURAL DATA; SUPERCRITICAL AMMONIA; SUPERCRITICAL STATE; TEMPERATURE RANGE; TOTAL INTERACTION ENERGY;

DISTRIBUTION FUNCTIONS;

EID: 78649534373     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp108701t     Document Type: Article

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