The structure of supercritical ammonia as studied by molecular dynamics simulations

M. Kiselev; T. Kerdcharoen; S. Hannongbua; K. Heinzinger

doi:10.1016/S0009-2614(00)00836-8

The structure of supercritical ammonia as studied by molecular dynamics simulations

M. Kiselev
, T. Kerdcharoen
, S. Hannongbua
, K. Heinzinger

RAS
Mahidol University
Chulalongkorn University
Max-Planck-Institut für Chemie

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

Abstract

The results of molecular dynamics simulations of supercritical ammonia are reported for the first time. Good agreement is found with results of neutron diffraction studies, thus far the only experimental evidence on the structure of supercritical ammonia. The partial radial distribution functions and the running integration numbers indicate that hydrogen bonding exists under supercritical conditions and seems to increase with decreasing density.

Original language	English
Pages (from-to)	425-428
Number of pages	4
Journal	Chemical Physics Letters
Volume	327
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(00)00836-8
Publication status	Published - 15 Sept 2000
Externally published	Yes

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10.1016/S0009-2614(00)00836-8

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title = "The structure of supercritical ammonia as studied by molecular dynamics simulations",

abstract = "The results of molecular dynamics simulations of supercritical ammonia are reported for the first time. Good agreement is found with results of neutron diffraction studies, thus far the only experimental evidence on the structure of supercritical ammonia. The partial radial distribution functions and the running integration numbers indicate that hydrogen bonding exists under supercritical conditions and seems to increase with decreasing density.",

author = "M. Kiselev and T. Kerdcharoen and S. Hannongbua and K. Heinzinger",

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T1 - The structure of supercritical ammonia as studied by molecular dynamics simulations

AU - Kiselev, M.

AU - Kerdcharoen, T.

AU - Hannongbua, S.

AU - Heinzinger, K.

PY - 2000/9/15

Y1 - 2000/9/15

N2 - The results of molecular dynamics simulations of supercritical ammonia are reported for the first time. Good agreement is found with results of neutron diffraction studies, thus far the only experimental evidence on the structure of supercritical ammonia. The partial radial distribution functions and the running integration numbers indicate that hydrogen bonding exists under supercritical conditions and seems to increase with decreasing density.

AB - The results of molecular dynamics simulations of supercritical ammonia are reported for the first time. Good agreement is found with results of neutron diffraction studies, thus far the only experimental evidence on the structure of supercritical ammonia. The partial radial distribution functions and the running integration numbers indicate that hydrogen bonding exists under supercritical conditions and seems to increase with decreasing density.

UR - https://www.scopus.com/pages/publications/0142089365

U2 - 10.1016/S0009-2614(00)00836-8

DO - 10.1016/S0009-2614(00)00836-8

M3 - Article

AN - SCOPUS:0142089365

SN - 0009-2614

VL - 327

SP - 425

EP - 428

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

The structure of supercritical ammonia as studied by molecular dynamics simulations

Abstract

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