Related papers: Site-site interaction model for alcohol models in …
Since the structural transformations observed in water-ethanol binary mixtures are apparently driven by relatively weak intermolecular forces (like hydrophobicity and hydrogen bonding) that often cooperate to form self assembled structures,…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
We demonstrate a variety of ordered patterns, including hexagonal structures and chains, formed by colloidal particles (droplets) at the free surface of a nematic liquid crystal (LC). The surface placement introduces a new type of particle…
Randomly diluted quantum boson and spin models in two dimensions combine the physics of classical percolation with the well-known dimensionality dependence of ordering in quantum lattice models. This combination is rather subtle for models…
A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures.…
On the basis of microscopic statistical mechanics of simple liquids the orientational interaction between clusters consisting of a particle and its nearest neighbors is estimated. It is shown that there are ranges of density and temperature…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
Short-chain alcohols at high dilution are among the very few solutes that enhance the anomalous behavior of water, in particular the value of the temperature of maximum density. This peculiar feature, first discovered experimentally in the…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
Molecular segregation in methanol-water mixtures is studied across a wide concentration range as a function of temperature and pressure. Cluster distributions obtained from both neutron diffraction and molecular dynamics simulations point…
We introduce a simple spherical model whose structural properties are similar to the ones generated by models with directional interactions, by employing a binary mixture of large and small hard spheres, with a square-well attraction acting…
Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H$_2$O]$_n$ are investigated using Molecular Dynamics experiments. Three different aggregate sizes were…
Several recent imaging experiments access the equilibrium density profiles of interacting particles confined to a two-dimensional substrate. When these particles are in a fluid phase, we show that such data yields precise information…
We present results of theoretical study and numerical calculation of the dynamics of molecular liquids based on combination of the memory equation formalism and the reference interaction site model - RISM. Memory equations for the site-site…
We introduce a model for active transport on inhomogeneous networks embedded in a diffusive environment and investigate the formation of particle clusters. In the presence of a hard-core interaction, cluster sizes exhibit an algebraically…
Most of the current understanding of structure-property relations at the molecular and the supramolecular scales can be formulated in terms of the stability of and the interactions between a limited number of recurring structural motifs…
We consider a microscopic model of a polymer blend that is prone to phase separation. Permanent crosslinks are introduced between randomly chosen pairs of monomers, drawn from the Deam-Edwards distribution. Thereby, not only density but…
We study the half filled extended Hubbard model on a two-dimensional square lattice using cluster dynamical mean field theory on clusters of size 8-20. We show that the model exhibits metallic, Mott insulating, and charge ordered phases,…
Identifying the conditions under which glass formation occurs is crucial for a fundamental understanding of the glass transition mechanism. Pure liquids devoid of any frustration avoid glass transition and undergo crystallization. In this…
Taking into account simultaneously the Vicsek short range ordering and also the far-field hydrodynamic interactions mediated by the ambient fluid, we investigate the role of long range interactions in the ordering phenomena in a quasi…