Orientational order of the water molecules at the vicinity of the water–benzene interface in a broad range of thermodynamic states, as seen from Monte Carlo simulations

2005 ◽  
Vol 129 ◽  
pp. 35-46 ◽  
Author(s):  
Pál Jedlovszky ◽  
Ágnes Keresztúri ◽  
George Horvai
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Orientational Order ◽  
Water Molecules

scholarly journals Doping liquid crystals with nanoparticles. A computer simulation of the effects of nanoparticle shape

2016 ◽  
Vol 18 (4) ◽  
pp. 2428-2441 ◽  
Author(s):  
Silvia Orlandi ◽  
Erika Benini ◽  
Isabella Miglioli ◽  
Dean R. Evans ◽  
Victor Reshetnyak ◽  
...  
Keyword(s):  
Computer Simulation ◽  
Monte Carlo ◽  
Liquid Crystal ◽  
Liquid Crystals ◽  
Monte Carlo Simulations ◽  
Orientational Order ◽  
Nanoparticle Shape ◽  
Nanoparticle Dispersions ◽  
Molecular Scale ◽  
Clearing Temperature

Molecular-scale Monte Carlo simulations of liquid crystal-nanoparticle dispersions show the effect on the orientational order and on the clearing temperature of shape and concentration of the dopant nanoparticles.

THE ORIENTATIONAL AND STRUCTURAL PROPERTIES OF N2 and N2–AR SOLIDS AT HIGH PRESSURE

1999 ◽  
Vol 10 (02n03) ◽  
pp. 445-453 ◽  
Author(s):  
E. P. VAN KLAVEREN ◽  
J. P. J. MICHELS ◽  
J. A. SCHOUTEN
Keyword(s):  
High Pressure ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Structural Changes ◽  
Orientational Order ◽  
Large Degree ◽  
Intermolecular Contact ◽  
Complicated Structure ◽  
Tetragonal Modification ◽  
Ε Phase

The high pressure phases of N 2 and N 2–Ar mixed solids at 7 GPa have been investigated using Monte Carlo simulations. Orientational order parameters and displacements of the molecules with respect to the positions of the space group were calculated. These tools provide an appropriate way to study these solids. In the ε* phase, the displacement Δ of the e sites was found to be 0.05 Å. In the [Formula: see text] phase, the orientational confinement to a disk of the N 2 molecules at the c sites increases with Ar concentration. Within this disk, the distribution is nonuniform, even at high temperatures. The orientationally ordered disk molecules show a displacement along the line of closest intermolecular contact. For the tetragonal modification of the [Formula: see text] phase, the c axis is perpendicular to these ordered and displaced disks. At high Ar concentrations, the [Formula: see text] phase shows a large degree of alignment of the disk molecules. In this phase, the equilibrium positions show a complicated structure. Therefore, there are small but significant structural changes between the [Formula: see text], [Formula: see text] and [Formula: see text] phases.

Molecular recognition XIV. Monte Carlo simulation of the hydration of the combining site of a Lectin

1994 ◽  
Vol 72 (2) ◽  
pp. 463-470 ◽  
Author(s):  
H. Beierbeck ◽  
L. T. J. Delbaere ◽  
M. Vandonselaar ◽  
R. U. Lemieux
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Driving Force ◽  
Water Structure ◽  
Intermolecular Forces ◽  
Water Molecules ◽  
Polar Regions ◽  
Amino Acid Residues ◽  
Time Requirements

Monte Carlo simulations of the hydration of the combining sites of the divalent lectin IV of Griffonia simplicifolia were carried out using the X-ray structure of the native lectin at 2.15 Å resolution. The regions of the combining sites are identical shallow polyamphiphilic cavities with a surface area of approximately 240 Å2 and an average depth of only about 2.2 Å. To reduce the CPU time requirements for Monte Carlo simulations of the hydration of the combining site of the native lectin, a fragment of the protein structure was examined that contained only 62 of the 243 amino acid residues and was present in both of the two subunits of the protein. This portion of the lectin, which encompassed the combining site and its immediate surroundings, was examined, employing 250 water molecules to near symmetrically cover an area of about 370 Å2 over and about the combining site with a density of 1 at 300 K. As was previously found in similar studies of the hydration of the Lewis b tetrasaccharide, the nonpolar regions are much less densely hydrated than the adjacent polar regions. This situation is considered to arise because of the hydrogen-bonding requirement for water molecules to bridge over nonpolar regions of varying dimensions. It is expected, therefore, that the association of complementary hydrophilic surfaces in aqueous solution must involve, in addition to the establishment of the usual intermolecular forces of attraction, a collapse of water structure over "flickering cavities" for return to bulk. This collapse can be expected to contribute to the driving force for association both through a decrease in enthalpy (higher density) and through an increase in entropy (greater disorder). This property of hydrated polyamphiphilic surfaces may contribute importantly to the driving force of all associations in aqueous solution since virtually all organic molecules are polyamphiphilic in character.

Wall-induced orientational order in athermal semidilute solutions of semiflexible polymers: Monte Carlo simulations of a lattice model

2013 ◽  
Vol 138 (23) ◽  
pp. 234903 ◽  
Author(s):  
V. A. Ivanov ◽  
A. S. Rodionova ◽  
J. A. Martemyanova ◽  
M. R. Stukan ◽  
M. Müller ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Lattice Model ◽  
Orientational Order ◽  
Semiflexible Polymers ◽  
Semidilute Solutions

Solid-phase nucleation free-energy barriers in truncated cubes: interplay of localized orientational order and facet alignment

Soft Matter ◽  
2018 ◽  
Vol 14 (11) ◽  
pp. 1996-2005 ◽  
Author(s):  
Abhishek K. Sharma ◽  
Vikram Thapar ◽  
Fernando A. Escobedo
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Simulations ◽  
Solid Phase ◽  
Orientational Order ◽  
Umbrella Sampling ◽  
Isotropic Phase ◽  
Energy Barriers ◽  
Ordered Phases ◽  
Phase Nucleation

The nucleation of ordered phases from the bulk isotropic phase of octahedron-like particles has been studied via Monte Carlo simulations and umbrella sampling.

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