Journal ArticleDOI
Water–methanol mixtures: topology of hydrogen bonded network
TLDR
It has been found that more methanol molecules are connected to non-cyclic entities, while more water molecules form rings that might have been predicted on the basis of the stoichiometry of the mixtures.Abstract:
Molecular dynamics simulation has been performed to study the structure of water–methanol mixtures. Besides the evaluation of partial radial distribution functions describing the hydrogen-bonded structure of the mixtures with different composition, the statistical analysis of configurations was introduced resulting in a new insight in the clustering properties and topology of hydrogen-bonded network. The results have shown that mixtures of methanol and water exhibit extended structures in solution. At low methanol concentration the water molecules form a percolated network, the methanol molecules are incorporated as monomers or short chains and together form a percolated system. In methanol-rich mixtures short water chains and longer methanol chains build up the hydrogen-bonded clusters in the system. On the basis of the statistical analysis of configurations obtained from molecular dynamics simulation it has been found that more methanol molecules are connected to non-cyclic entities, while more water molecules form rings that might have been predicted on the basis of the stoichiometry of the mixtures. This finding can be explained by the presence of microscopic configurational inhomogeneity in water–methanol mixtures.read more
Citations
More filters
Journal ArticleDOI
Solubility and thermoresponsiveness of PMMA in alcohol-water solvent mixtures
Richard Hoogenboom,Richard Hoogenboom,C. Remzi Becer,C. Remzi Becer,Carlos Guerrero-Sanchez,Carlos Guerrero-Sanchez,Stephanie Hoeppener,Stephanie Hoeppener,Ulrich S. Schubert,Ulrich S. Schubert +9 more
TL;DR: In this article, detailed investigations on the solubility of poly(methyl methacrylate) (PMMA) in alcohol/water solvent mixtures are reported based on turbidimetry measurements.
Journal ArticleDOI
Physical Properties and Hydrogen-Bonding Network of Water-Ethanol Mixtures from Molecular Dynamics Simulations.
TL;DR: By using a standard force field a good agreement was found between experiment and molecular simulation, which allowed this work to explore the dynamics, structure, and interplay between both hydrogen-bonding networks of water and ethanol.
Journal ArticleDOI
Local Structures of Methanol–Water Binary Solutions Studied by Soft X-ray Absorption Spectroscopy
TL;DR: The concentration dependence of the hydrophobic interaction at the methyl group in the C K-edge XAS spectra shows almost linear concentration dependence, which means the HB interaction between methanol and water is almost the same as that of water-water and of meethanol-methanol.
Journal ArticleDOI
Hydrogen bond network topology in liquid water and methanol: a graph theory approach
Imre Bakó,Ákos Bencsura,Kersti Hermannson,Szabolcs Bálint,Tamás Grósz,Viorel Chihaia,Julianna Oláh +6 more
TL;DR: It is demonstrated that the topological properties of the hydrogen bond network found in liquid water systematically change with the temperature and that increasing temperature leads to a broader ring size distribution.
Journal ArticleDOI
On the hydrogen bond networks in the water-methanol mixtures: topology, percolation and small-world.
Juliana Angeiras Batista da Silva,Francisco George Brady Moreira,Vivianni Marques Leite dos Santos,Ricardo L. Longo +3 more
TL;DR: It seems that small quantities of methanol in water cause disruption of the continuous fully connected H-bond networks formed by water molecules.
References
More filters
Journal ArticleDOI
Emergence of Scaling in Random Networks
TL;DR: A model based on these two ingredients reproduces the observed stationary scale-free distributions, which indicates that the development of large networks is governed by robust self-organizing phenomena that go beyond the particulars of the individual systems.
Journal ArticleDOI
Statistical mechanics of complex networks
TL;DR: In this paper, a simple model based on the power-law degree distribution of real networks was proposed, which was able to reproduce the power law degree distribution in real networks and to capture the evolution of networks, not just their static topology.
Journal ArticleDOI
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
TL;DR: In this article, the parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described, and the parameters for both torsional and non-bonded energy properties have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER force field.
Journal ArticleDOI
The missing term in effective pair potentials
TL;DR: On the other hand, in this paper, a superparamagnetically collapsed Mossbauer spectrum is obtained for carbon with fewer active sites, and these particles sinter and carburize in a manner more similar to that of Fe particles supported on graphite.
Journal ArticleDOI
Lethality and centrality in protein networks
TL;DR: It is demonstrated that the phenotypic consequence of a single gene deletion in the yeast Saccharomyces cerevisiae is affected to a large extent by the topological position of its protein product in the complex hierarchical web of molecular interactions.