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Type: Artigo de periódico
Title: Theoretical studies of concentrated aqueous urea solutions using computacional Monte Carlo simulation
Author: Bertran, CA
Cirino, JJV
Freitas, LCG
Abstract: 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.
Subject: urea
Monte Carlo
liquid simulation
Country: Brasil
Editor: Soc Brasileira Quimica
Rights: aberto
Identifier DOI: 10.1590/S0103-50532002000200016
Date Issue: 2002
Appears in Collections:Unicamp - Artigos e Outros Documentos

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