AB-INITIO MONTE-CARLO-STUDIES OF CONCENTRATED AQUEOUS CESIUM HYDROXIDE-SOLUTIONS

被引：6

作者：

BERTAGNOLLI, H ^{[1
]}

ZWEIER, H ^{[1
]}

DAVID, A ^{[1
]}

机构：

[1] UNIV WURZBURG,INST PHYS CHEM,D-97070 WURZBURG,GERMANY

来源：

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1993年 / 97卷 / 09期

关键词：

COMPUTER EXPERIMENTS; IONIC SOLUTION; LIQUIDS; MONTE-CARLO-SIMULATION; AB-INITIO MONTE-CARLO-SIMULATION;

D O I：

10.1002/bbpc.19930970910

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：

Ab initio Monte Carlo simulations of concentrated aqueous cesium hydroxide solutions are reported. This method of structure modelling that requires no intermolecular interaction potential as input was applied to ionic solutions for the first time. The comparison of the resulting atom pair correlation functions with those of pure liquid water indicated a disordered arrangement of the water molecules. The influence of the structure breaking cesium ions seems to prevent an orientation of the water molecules acorrding to the pure water structure even in the dilutest solution.

引用

页码：1125 / 1130

页数：6

共 50 条

[31] Magnetocaloric effect in metallic antiperovskite Mn3InC compound: Ab-initio study and Monte Carlo simulations
Alaoui, Y. Charif
Tahiri, N.
El Bounagui, O.
Ez-Zahraouy, H.
SOLID STATE COMMUNICATIONS, 2020, 309 (309)
[32] Studies of ab initio and Monte Carlo simulation on interaction of fluorouracil anticancer drug with carbon nanotube
Zare K.
Najafi F.
Sadegh H.
ghoshekandi R.S.
Journal of Nanostructure in Chemistry, 2013, 3 (1)
[33] AN AB-INITIO MONTE-CARLO STUDY OF LOW-ENERGY POSITRON AND ELECTRON IMPLANTATION IN ELEMENTAL METALS AND MULTILAYERS
GHOSH, VJ
MCKEOWN, M
WELCH, DO
LYNN, KG
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 1994, 90 (1-4): : 442 - 445
[34] Ferromagnetism induced by Cr, V single and double impurities doped BN from Ab-initio and Monte Carlo study
Behloul, M.
Benhouria, Y.
Essaoudi, I.
Ainane, A.
Ez-zahraouy, H.
Ahuja, R.
COMPUTATIONAL CONDENSED MATTER, 2018, 16
[35] Monte Carlo Simulation of Ab-Initio NanoCommunications From Coulomb-like Electric Forces in Bacteria Populations Chemotaxis
Nieto-Chaupis, Huber
PROCEEDINGS OF THE 2018 IEEE 25TH INTERNATIONAL CONFERENCE ON ELECTRONICS, ELECTRICAL ENGINEERING AND COMPUTING (INTERCON 2018), 2018,
[36] In-Silico Thermodynamic Description of Heusler Compounds Applied to Magnetocalorics by Monte Carlo Simulations Starting from Ab-Initio
Amorim, Carlos O.
Goncalves, Joao N.
Amaral, Vitor S.
Amaral, Joao S.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2020, 2020 (14) : 1271 - 1277
[37] Calculated properties of GdNi intermetallic compound for the nitrogen liquefaction process: insight into ab-initio computations and Monte Carlo simulation
Aziz, O.
Essajai, R.
Benyoussef, S.
Labdere, O.
Salmani, E.
El Hat, A.
Mounkachi, O.
Fahoume, M.
Fares, B.
Ez-Zahraouy, H.
PHYSICA SCRIPTA, 2023, 98 (10)
[38] Ab-initio calculations combined with Monte Carlo simulation of the physical properties of Fe3S4 compound
Benyoussef, S.
Essajai, R.
El Amraoui, Y.
Ez-Zahraouy, H.
CHEMICAL PHYSICS, 2021, 548
[39] ENERGY DIFFERENCE BETWEEN THE CLASSICAL AND THE NONCLASSICAL 2-NORBORNYL CATION IN SOLUTION - A COMBINED AB-INITIO MONTE-CARLO AQUEOUS-SOLUTION STUDY
SCHREINER, PR
SEVERANCE, DL
JORGENSEN, WL
SCHLEYER, PV
SCHAEFER, HF
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (09) : 2663 - 2664
[40] ELECTROCHEMICAL AND SPECTROSCOPIC STUDIES OF NEPTUNIUM IN CONCENTRATED AQUEOUS CARBONATE AND CARBONATE-HYDROXIDE SOLUTIONS
VARLASHKIN, PG
HOBART, DE
BEGUN, GM
PETERSON, JR
RADIOCHIMICA ACTA, 1984, 35 (02) : 91 - 96

← 1 2 3 4 5 →