Related papers: Square water as a solvent: Monte Carlo simulations
We present results of large-scale Monte Carlo simulations of the 2D classical x-y model on the square lattice. We obtain high accuracy results for the superfluid fraction and for the specific heat as a function of temperature, for systems…
Effects of geometrical frustration and quantum fluctuation are theoretically investigated for the proton ordering in a quasi-two-dimensional hydrogen-bonded system, squaric acid crystal. We elucidate the phase diagram for an effective…
The crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase…
An earlier one-dimensional lattice model of hydrophobic attraction is extended to two and three dimensions and studied by Monte Carlo simulation. The solvent-mediated contribution to the potential of mean force between hydrophobic solute…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Acid solutions exhibit a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. However, disentangling the transient structural motifs of proton…
Path integral Monte Carlo approach is used to study the coupled quantum dynamics of the electron and nuclei in hydrogen molecule ion. The coupling effects are demonstrated by comparing differences in adiabatic Born--Oppenheimer and…
The solvation of charged, nanometer-sized spherical solutes in water, and the effective, solvent-induced force between two such solutes are investigated by constant temperature and pressure Molecular Dynamics simulations of model solutes…
Channel modeling for satellite-to-underwater laser communication (StULC) links remains challenging due to long distances and the diversity of the channel constituents. The StULC channel is typically segmented into three isolated channels:…
Various Monte Carlo techniques are used to determine the complete phase diagrams of the square well model for the attractive ranges $\lambda = 1.15$ and $\lambda = 1.25$. The results for the latter case are in agreement with earlier Monte…
The structural properties resulting from the reciprocal influence between water and three well-known homologous disaccharides, namely trehalose, maltose and sucrose, in aqueous solutions have been investigated in the 4-66 wt % concentration…
We study, using Monte Carlo simulations, the interaction between infinite heterogeneously charged surfaces inside an electrolyte solution. The surfaces are overall neutral with quenched charged domains. An average over the quenched disorder…
We present a path-integral Monte Carlo study of dissociation in dense hydrogen ($1.75 \leq r_s \leq 2.2$, with $r_s$ the Wigner sphere radius). As temperature is lowered from $10^5$ to 5000 K, a molecular hydrogen gas forms spontaneously…
We perform Monte Carlo simulations to study the elastic properties of the helix-coil worm-like chain model of alpha-helical polypeptides. In this model the secondary structure enters as a scalar (Ising like) variable that controls the local…
We have studied molecular hydrogen in a pure 1D geometry and inside a narrow carbon nanotube by means of the diffusion Monte Carlo method. The one-dimensionality of H2 in the nanotube is well maintained in a large density range, this system…
The phase separation of a simple binary mixture of incompatible linear polymers in solution is investigated using an extension of the sedimentation equilibrium method, whereby the osmotic pressure of the mixture is extracted from the…
Comptonization is the process in which photon spectrum changes due to multiple Compton scatterings in the electronic plasma. It plays an important role in the spectral formation of astrophysical X-ray and gamma-ray sources. There are…
A generalized diffusion Monte Carlo method for solving the many-body Schr\"odinger equation on curved manifolds is introduced and used to perform a `fixed-phase' simulation of the fractional quantum Hall effect on the Haldane sphere. This…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
We report the first theoretical model for the alkali fluids which yields a liquid-vapor phase coexistence with the experimentally observed features and electrical conductivity estimates which are also in accord with observations. We have…