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Theoretical Studies of Concentrated Aqueous Urea Solutions Using Computacional Monte Carlo Simulation

Content Provider	Scilit
Author	Bertran, Celso A. Cirino, José J. V. Freitas, Luiz C. G.
Copyright Year	2002
Description	Monte Carlo simulations were carried out for concentrated aqueous urea solutions at 4, 5, 6, 7 and 8 mol L-1 in the NpT ensemble at 298 K and 1 atm. The potential energy surfaces were represented by the sum of Coulomb and Lennard-Jones potentials in which pair-wise additivity was considered. Water was described by the TIP4P model, while urea was described by the OPLS planar model and also by a proposed non-planar model. The simulation results for both urea models showed that urea does not induce any significant changes in the structure of water over all the concentrations studied. However, it was noted that the number of hydrogen bonds between the water molecules decrease as the concentration increases. The simulation results of the OPLS planar model suggest the formation of urea dimers in the more concentrated solutions. The simulations with the non-planar model showed several features similar to those of the OPLS planar model
Related Links	http://www.scielo.br/scielo.php?script=sci_pdf&pid=S0103-50532002000200016&lng=en&nrm=iso&tlng=en
Ending Page	244
Page Count	7
Starting Page	238
ISSN	01035053
e-ISSN	16784790
DOI	10.1590/s0103-50532002000200016
Journal	Journal of the Brazilian Chemical Society
Issue Number	2
Volume Number	13
Language	English
Publisher	FapUNIFESP (SciELO)
Publisher Date	2002-01-01
Access Restriction	Open
Subject Keyword	Journal of the Brazilian Chemical Society Atomic, Molecular and Chemical Physics Monte Carlo Simulation Theoretical Studies Aqueous Urea Using Computacional Computacional Monte Concentrated Aqueous Urea Solutions
Content Type	Text
Resource Type	Article
Subject	Chemistry

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