A MOLECULAR-DYNAMICS STUDY OF HEAVY-WATER STEAM

被引：9

作者：

MARTI, J ^{[1
]}

PADRO, JA ^{[1
]}

GUARDIA, E ^{[1
]}

机构：

[1] UNIV POLITECN CATALUNYA,DEPT FIS & ENGINYERIA NUCL,E-08034 BARCELONA,SPAIN

来源：

MOLECULAR PHYSICS | 1995年 / 86卷 / 02期

关键词：

D O I：

10.1080/00268979500102001

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structure of heavy water steam at 580 K and two different densities is studied by molecular dynamics simulations using the simple point charge (SPC) potential model. The resulting neutron weighted radial distribution functions are consistent with recent neutron diffraction measurements. The characteristics of partial radial distribution functions as well as the existence of hydrogen bonds are investigated. Frequency bands associated with the bending and stretching vibrations of flexible SPC molecules are calculated and compared with the experimental infrared data. The influence of hydrogen bonds on these vibrational modes is discussed.

引用

页码：263 / 271

页数：9

共 16 条

[1] Berendsen HJC, 1981, INTERMOLECULAR FORCE, P331, DOI [DOI 10.1007/978-94-015-7658-1_21, 10.1007/978-94-015-7658-1_21]
[2] INFRARED INTENSITIES OF LIQUIDS .5. OPTICAL AND DIELECTRIC-CONSTANTS, INTEGRATED-INTENSITIES, AND DIPOLE-MOMENT DERIVATIVES OF H2O AND D2O AT 22-DEGREES-C
BERTIE, JE
AHMED, MK
EYSEL, HH
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (06) : 2210 - 2218
[3] NEUTRON-DIFFRACTION STUDY OF HEAVY-WATER STEAM
BUONTEMPO, U
POSTORINO, P
RICCI, MA
SOPER, AK
[J]. MOLECULAR PHYSICS, 1994, 81 (01) : 217 - 225
[4] SIMULATION OF SUPERCRITICAL WATER AND OF SUPERCRITICAL AQUEOUS-SOLUTIONS
CUMMINGS, PT
COCHRAN, HD
SIMONSON, JM
MESMER, RE
KARABORNI, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (08) : 5606 - 5621
[5] FONTANA A, 1994, HYDROGEN BOND NETWOR, P69
[6] Herzberg G, 1945, MOL SPECTRA MOL STRU
[7] STRUCTURE AND HYDROGEN-BOND DYNAMICS OF WATER-DIMETHYL SULFOXIDE MIXTURES BY COMPUTER-SIMULATIONS
LUZAR, A
CHANDLER, D
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (10) : 8160 - 8173
[8] DIELECTRIC-PROPERTIES AND INFRARED-SPECTRA OF LIQUID WATER - INFLUENCE OF THE DYNAMIC CROSS CORRELATIONS
MARTI, J
GUARDIA, E
PADRO, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (12) : 10883 - 10891
[9] COMPUTER-SIMULATION OF MOLECULAR MOTIONS IN LIQUIDS - INFRARED-SPECTRA OF WATER AND HEAVY-WATER
MARTI, J
PADRO, JA
GUARDIA, E
[J]. MOLECULAR SIMULATION, 1993, 11 (06) : 321 - 336
[10] MOLECULAR-DYNAMICS CALCULATION OF THE INFRARED-SPECTRA IN LIQUID H2O-D2O MIXTURES
MARTI, J
PADRO, JA
GUARDIA, E
[J]. JOURNAL OF MOLECULAR LIQUIDS, 1994, 62 : 17 - 31

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