A REFINED MONTE-CARLO STUDY OF AQUEOUS UREA SOLUTIONS

被引：52

作者：

HERNANDEZCOBOS, J ^{[1
]}

ORTEGABLAKE, I ^{[1
]}

BONILLAMARIN, M ^{[1
]}

MORENOBELLO, M ^{[1
]}

机构：

[1] NATL AUTONOMOUS UNIV MEXICO, FAC CIENCIAS, DEPT FIS, MEXICO CITY 04510, DF, MEXICO

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 11期

关键词：

D O I：

10.1063/1.465527

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：

In a Monte Carlo study several concentrations of urea in water were studied with a potential that includes polarization and nonadditive effects in the intermolecular interaction. Very long runs, 20 X 10(6) steps, were used to assure that equilibrium was attained. The results obtained reproduce experimental data, in particular the nitrogen and hydrogen centered radial distribution functions, validating the model and also allowing for the assignment of the structure of this function. We can also address the phenomena of the dimerization of urea and the urea water correlation. Energetic and structural analysis show that there is a urea network which has a particular effect on water structure.

引用

页码：9122 / 9134

页数：13

共 27 条

[1]

[Anonymous], 1970, THERMOCHEMISTRY ORGA

[2] PROPERTIES OF UREA-WATER SOLVATION CALCULATED FROM A NEW ABINITIO POLARIZABLE INTERMOLECULAR POTENTIAL [J].

ASTRAND, PO ;

WALLQVIST, A ;

KARLSTROM, G ;

LINSE, P .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (11) :8419-8429

[3] NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS [J].

BARTHELAT, JC ;

DURAND, P ;

SERAFINI, A .

MOLECULAR PHYSICS, 1977, 33 (01) :159-180

[4]

BERNALURUCHURTU M, IN PRESS

[5] MOLECULAR-DYNAMICS SIMULATIONS OF AQUEOUS UREA SOLUTIONS - STUDY OF DIMER STABILITY AND SOLUTION STRUCTURE, AND CALCULATION OF THE TOTAL NITROGEN RADIAL-DISTRIBUTION FUNCTION GN(R) [J].

BOEK, ES ;

BRIELS, WJ .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1422-1427

[6] REDETERMINATION OF THERMAL MOTION AND INTERATOMIC DISTANCES IN UREA [J].

CARON, A ;

DONOHUE, J .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1969, B 25 :404-&

[7] STABILITY AND STRUCTURE OF FORMAMIDE AND UREA DIMERS IN AQUEOUS-SOLUTION - A THEORETICAL-STUDY [J].

CRISTINZIANO, P ;

LELJ, F ;

AMODEO, P ;

BARONE, G ;

BARONE, V .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 1989, 85 :621-632

[8]

CRISTINZIANO P, 1984, PHYS LETT, V140, P401

[9] HEAT OF SOLUTION HEAT CAPACITY AND DENSITY OF AQUEOUS UREA SOLUTIONS AT 25 DEGREES C [J].

EGAN, EP ;

LUFF, BB .

JOURNAL OF CHEMICAL AND ENGINEERING DATA, 1966, 11 (02) :192-&

[10] NEUTRON-SCATTERING STUDIES OF MOLECULAR HYDRATION IN SOLUTION [J].

FINNEY, JL ;

TURNER, J .

ELECTROCHIMICA ACTA, 1988, 33 (09) :1183-1190

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