Topological analyses and small-world patterns of hydrogen bond networks in water + t-butanol, water + n-butanol and water + ammonia mixtures

2014 ◽  
Vol 16 (36) ◽  
pp. 19479-19491 ◽  
Author(s):  
Juliana Angeiras Batista da Silva ◽  
Francisco George Brady Moreira ◽  
Vivianni Marques Leite dos Santos ◽  
Ricardo Luiz Longo
Keyword(s):  
Hydrogen Bond ◽  
Monte Carlo ◽  
Statistical Mechanics ◽  
Monte Carlo Simulations ◽  
Small World ◽  
Aqueous Mixtures ◽  
Hydrogen Bond Networks

H-bond networks in aqueous mixtures obtained by Monte Carlo simulations and analyzed by statistical mechanics based tools revealed small-word patterns.

On the hydrogen bond networks in the water–methanol mixtures: topology, percolation and small-world

2011 ◽  
Vol 13 (14) ◽  
pp. 6452 ◽  
Author(s):  
Juliana Angeiras Batista da Silva ◽  
Francisco George Brady Moreira ◽  
Vivianni Marques Leite dos Santos ◽  
Ricardo Luiz Longo
Keyword(s):  
Hydrogen Bond ◽  
Small World ◽  
Hydrogen Bond Networks

Adsorption of three-domain antifreeze proteins on ice: a study using LGMMAS theory and Monte Carlo simulations

2017 ◽  
Vol 19 (46) ◽  
pp. 31377-31388 ◽  
Author(s):  
Juan Ignacio Lopez Ortiz ◽  
Paola Torres ◽  
Evelina Quiroga ◽  
Claudio F. Narambuena ◽  
Antonio J. Ramirez-Pastor
Keyword(s):  
Monte Carlo ◽  
Statistical Mechanics ◽  
Monte Carlo Simulations ◽  
Antifreeze Proteins ◽  
Ice Surface ◽  
Remarkable Agreement

Statistical mechanics studies predict how three-domain antifreeze proteins adsorb on an ice surface, with a remarkable agreement with Monte Carlo simulations.

Statistical mechanics of hydrogen bond networks

1992 ◽  
Vol 86 (3) ◽  
pp. 433-442 ◽  
Author(s):  
Thomas Krausche ◽  
Walter Nadler
Keyword(s):  
Hydrogen Bond ◽  
Statistical Mechanics ◽  
Hydrogen Bond Networks

Molecular Dynamics Simulations of Water, Silica, and Aqueous Mixtures in Bulk and Confinement

2018 ◽  
Vol 232 (7-8) ◽  
pp. 1187-1225 ◽  
Author(s):  
Julian Geske ◽  
Michael Harrach ◽  
Lotta Heckmann ◽  
Robin Horstmann ◽  
Felix Klameth ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Aqueous Mixtures ◽  
Simulation Data ◽  
Hydrogen Bond Networks ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Anomalies Of Water

Abstract Aqueous systems are omnipresent in nature and technology. They show complex behaviors, which often originate in the existence of hydrogen-bond networks. Prominent examples are the anomalies of water and the non-ideal behaviors of aqueous solutions. The phenomenology becomes even richer when aqueous liquids are subject to confinement. To this day, many properties of water and its mixtures, in particular, under confinement, are not understood. In recent years, molecular dynamics simulations developed into a powerful tool to improve our knowledge in this field. Here, our simulation results for water and aqueous mixtures in the bulk and in various confinements are reviewed and some new simulation data are added to improve our knowledge about the role of interfaces. Moreover, findings for water are compared with results for silica, exploiting that both systems form tetrahedral networks.

Topology of the hydrogen bond networks in liquid water at room and supercritical conditions: a small-world structure

2004 ◽  
Vol 390 (1-3) ◽  
pp. 157-161 ◽  
Author(s):  
Vivianni Marques Leite dos Santos ◽  
F.G. Brady Moreira ◽  
Ricardo L. Longo
Keyword(s):  
Hydrogen Bond ◽  
Liquid Water ◽  
Small World ◽  
Supercritical Conditions ◽  
Hydrogen Bond Networks

ENTROPIC REPULSION BETWEEN FLUCTUATING SURFACES

1990 ◽  
Vol 04 (11n12) ◽  
pp. 1763-1808 ◽  
Author(s):  
W. JANKE
Keyword(s):  
Monte Carlo ◽  
Simple Model ◽  
Statistical Mechanics ◽  
Monte Carlo Simulations ◽  
Long Range ◽  
Entropic Repulsion ◽  
Physical Systems ◽  
Model Surfaces ◽  
Out Of Plane ◽  
Repulsive Forces

The statistical mechanics of fluctuating surfaces plays an important role in a variety of physical systems, ranging from biological membranes to world sheets of strings in theories of fundamental interactions. In many applications it is a good approximation to assume that the surfaces possess no tension. Their statistical properties are then governed by curvature energies only, which allow for gigantic out-of-plane undulations. These fluctuations are the “entropic” origin of long-range repulsive forces in layered surface systems. Theoretical estimates of these forces for simple model surfaces are surveyed and compared with recent Monte Carlo simulations.

Thermodynamics and structure of macromolecules from flat-histogram Monte Carlo simulations

Soft Matter ◽  
2016 ◽  
Vol 12 (3) ◽  
pp. 642-657 ◽  
Author(s):  
Wolfhard Janke ◽  
Wolfgang Paul
Keyword(s):  
Monte Carlo ◽  
Statistical Mechanics ◽  
Monte Carlo Simulations ◽  
Polymer Chains

Over the last decade flat-histogram Monte Carlo simulations, especially multi-canonical and Wang–Landau simulations, have emerged as a strong tool to study the statistical mechanics of polymer chains.

Sign in / Sign up

Export Citation Format

Share Document