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

Boek, E.S. and Briels, W.J. (1993) 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. Journal of Chemical Physics, 98 (2). pp. 1422-1427. ISSN 0021-9606

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Abstract:	Molecular dynamics simulations have been performed in order to study the structure of two molal urea solutions in D2O. Several initial dimer configurations were considered for an adequate sampling of phase space. Eventually all of them appeared to be unstable, when system size and periodic boundary conditions are chosen properly, even after a very careful equilibration. The total nitrogen scattering function GN(r), calculated from these simulations, is in good agreement with neutron scattering experiments when both intra- and intermolecular correlations are considered and the experimental truncation ripples are introduced by a Fourier transform of GN(r) back and forth. The simple pair potential model that we used gives results in good agreement with experiments and with a much more involved potential model, recently described in the literature [J. Chem. Phys. 95, 8419 (1991)].
Item Type:	Article
Copyright:	© 1993 American Institute of Physics
Faculty:	Science and Technology (TNW)
Research Group:	Computational Biophysics (CBP)
Link to this item:	http://purl.utwente.nl/publications/59949
Official URL:	http://dx.doi.org/10.1063/1.464306
Publisher URL:	http://link.aip.org/link/?JCPSA6/98/1422/1
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