MOLECULAR DYNAMICS SIMULATION OF A MOLTEN MIXTURE OF LITHIUM BROMIDE AND LITHIUM IODIDE

被引：1

作者：

Itoh, S. ^{[1
]}

Matsuzawa, T. ^{[1
]}

Konagai, M. ^{[2
]}

Takahashi, K. ^{[2
]}

机构：

[1] Nishi Tokyo Univ, Dept Elect & Informat Sci, Uenohara Chou, Yamanashi 40901, Japan

[2] Tokyo Inst Technol, Dept Elect & Elect Engn, Meguro Ku, Tokyo 152, Japan

来源：

MOLECULAR SIMULATION | 1991年 / 6卷 / 4-6期

关键词：

Molecular dynamics; liquid structure; Chemla effect; molten salt; lithium bromide; lithium iodide;

D O I：

10.1080/08927029108022434

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：

Molecular dynamics simulation for a 1:5 molar mixture of lithium bromide and lithium iodide was carried out with Born-Mayer-Huggins type pair potential. The self-exchange velocity of the iodide ion is greater than that of the bromide ion although the iodide ion is heavier than the bromide ion. This "anion Chemla effect" is explained from the difference in the barrier height of the potential function which the bromide ion or the iodide ion feels from the lithium ion. The pair distribution functions, the angular correlation functions and the velocity autocorrelation functions are also examined.

引用

页码：257 / 264

页数：8

共 50 条

[1] MOLECULAR-DYNAMICS STUDY OF MOLTEN LITHIUM IODIDE
ITOH, S
KONAGAI, M
TAKAHASHI, K
[J]. ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1991, 46 (1-2): : 155 - 159
[2] COORDINATION OF NICKEL(2) IN MOLTEN LITHIUM BROMIDE-POTASSIUM BROMIDE AND LITHIUM IODIDE-POTASSIUM IODIDE MIXTURES
BOSTON, CR
LIU, CH
SMITH, GP
[J]. INORGANIC CHEMISTRY, 1968, 7 (09) : 1938 - &
[3] Molecular dynamics simulation of lithium iodide in liquid dimethylsulfoxide
Onthong, U
Megyes, T
Bakó, I
Radnai, T
Hermansson, K
Probst, M
[J]. CHEMICAL PHYSICS LETTERS, 2005, 401 (1-3) : 217 - 222
[4] Higher hydrates of lithium chloride, lithium bromide and lithium iodide
Sohr, Julia
Schmidt, Horst
Voigt, Wolfgang
[J]. ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY, 2018, 74 : 194 - +
[5] Molecular dynamics simulation of anhydrous lithium acetate: crystalline and molten phases
Barreto, LS
Mort, KA
Jackson, RA
Alves, OL
[J]. JOURNAL OF NON-CRYSTALLINE SOLIDS, 2002, 303 (02) : 281 - 290
[6] PHASE DIAGRAM OF LITHIUM IODIDE-POTASSIUM IODIDE SYSTEM AND DENSITIES OF LITHIUM IODIDE-POTASSIUM IODIDE AND LITHIUM BROMIDE-POTASSIUM BROMIDE EUTECTICS
LIU, CH
LIETO, LR
[J]. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 1969, 14 (01): : 83 - &
[7] Electrical conductivity of biphasic mixtures of molten silver iodide and lithium fluoride, chloride, and bromide
Stepanov, Victor P.
[J]. IONICS, 2017, 23 (08) : 2055 - 2060
[8] Electrical conductivity of biphasic mixtures of molten silver iodide and lithium fluoride, chloride, and bromide
Victor Р. Stераnоv
[J]. Ionics, 2017, 23 : 2055 - 2060
[9] Ab initio quantum chemical and molecular dynamics simulation study of lithium iodide in acetonitrile
Bakó, I
Megyes, T
Radnai, T
Pálinkás, G
Probst, M
Fawcett, WR
[J]. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2004, 218 (06): : 643 - 658
[10] Steam Absorption into Films of Aqueous Solution of Lithium Bromide and Lithium Iodide Mixture Falling over a Column of Horizontal Pipes
Kiyota, Masanori
Morioka, Itsuki
Kimoto, Keisuke
Suekane, Tetsuya
[J]. HEAT TRANSFER-ASIAN RESEARCH, 2008, 37 (07): : 431 - 444

← 1 2 3 4 5 →