✦ LIBER ✦

Comparative study of urea and tetramethylurea in water by molecular dynamics simulations

✍ Scribed by A. Tovchigrechko; M. Rodnikova; J. Barthel

Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 884 KB
Volume: 79
Category: Article
ISSN: 0167-7322
DOI: 10.1016/s0167-7322(99)00003-3

No coin nor oath required. For personal study only.

✦ Synopsis

The hydration of urea and tetrarnethylurea (TMU) is studied by molecular dynamics simulations. A perturbed structure of the H-bond network is shown in the hydration shell of urea around carbonyl oxygen, and an enhanced mobility of water is found in the region corresponding to the hydration of the carbonyl oxygen beyond the first hydration shell. The influence of urea on the water structure is reflected by a relative increase in the mobility of the low-energetic, five-coordinated molecules, i.e., an acceleration of switching within the tetrahedral H-bond network by the formation of"bifurcated" bonds.

📜 SIMILAR VOLUMES

The effect of temperature on urea–urea i

The effect of temperature on urea–urea interactions in water: a molecular dynamics simulation

✍ A. Idrissi; E. Cinar; S. Longelin; P. Damay 📂 Article 📅 2004 🏛 Elsevier Science 🌐 English ⚖ 172 KB

A molecular dynamics study of associatio

A molecular dynamics study of associations in solution. an NPT simulation of the urea dimer in water

✍ Pierluigi Cristinziano; Francesco Lelj; Pietro Amodeo; Vincenzo Barone 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 376 KB

Molecular dynamics simulation study of a

Molecular dynamics simulation study of association in trifluoroethanol/water mixtures

✍ S. Jalili; M. Akhavan 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 524 KB

## Abstract Mixtures of Trifluoroethanol (TFE) and water with different proportions are studied using molecular dynamics simulations. The radial and spatial distribution functions, as well as the size distribution of TFE clusters are obtained from the trajectories. The variation of radial and spati

Study of the electrostatics treatment in

Study of the electrostatics treatment in molecular dynamics simulations

✍ Robert Garemyr; Arne Elofsson 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 355 KB 👁 3 views

This article considers the treatment of long-range interactions in molecular dynamics simulations. We investigate the effects of using different cutoff distances, constant versus distancedependent dielectric, and different smoothing methods. In contrast to findings of earlier studies, we find that i

Local Structure and Work of Formation of

Local Structure and Work of Formation of Water Clusters Studied by Molecular Dynamics Simulations

✍ Elena N. Brodskaya; Jan Christer Eriksson; Aatto Laaksonen; Anatoly I. Rusanov 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 240 KB

Here d is the distance between the equimolecular dividing Small clusters composed of 64, 94, 125, 190, 256, and 512 water surface with the radius R e and the surface of tension with molecules have been studied by molecular dynamics simulations radius R s , i.e., d Å R e 0 R s and, to be precise, R s

Solvation response in water: a study bas

Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations

✍ Francesca Ingrosso; Alessandro Tani; Jacopo Tomasi 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 356 KB

In this work, we present a way to exploit the data from molecular dynamics (MD) simulations in order to obtain the solvation response in polar solvents. We show how simulations of SPC/E water can be used in combination with a continuum model for solvation dynamics which allows a molecular, quantum m