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Coarse-grained model for saturated (DCPC, DLPC, DMPC, DPPC, DSPC) and unsaturated (POPC, DOPC) phospholipids is introduced within the Single Chain Mean Field theory. A single set of parameters adjusted for DMPC bilayers gives an adequate…
In this paper we investigate the quantum phase transition from magnetic Bose glass to magnetic Bose-Einstein condensation induced by a magnetic field in NiCl2.4SC(NH2)2 (dichloro-tetrakis-thiourea-Nickel, or DTN), doped with Br (Br-DTN) or…
The finite temperature phase diagram of two-dimensional dipolar bosons versus dipolar interaction strength is discussed. We identify the stable phases as dipolar superfluid (DSF), dipolar Wigner crystal (DWC), dipolar hexatic fluid (DHF),…
The paper describes the effect of anion I-3 on thermotropic mesomorphism of fully hydrated dipalmitoylphosphatidylcholine bilayers. The biphasic behaviour of melting temperature - I-3 concentration dependence and the increase of DELTA T…
We study the phase transition in a system composed of dimers interacting with each other via a nearest-neighbor (NN) exchange $J$ and competing interactions taken from a truncated dipolar coupling. Each dimer occupies a link between two…
The antipolar $Pbcn$ phase of HfO$_2$ has been suggested to play an important role in the phase transition and polarization switching mechanisms in ferroelectric hafnia. In this study, we perform a comprehensive benchmark of density…
This article presents a numerical simulation of solvent diffusion in transition metal dichalcogenide based nanomaterials during solvothermal reaction, leading to layer exfoliation and, consequently, a reduction in the average nanoparticle…
The main objective of the present study is to investigate the effect of adding nanoparticles at different concentrations and sizes to boiling distilled water on the nucleate pool boiling heat transfer performance. The major studied…
Diffusiophoresis, a ubiquitous phenomenon that induces particle transport whenever solute concentration gradients are present, was recently observed in the context of microsystems and shown to strongly impact colloidal transport (patterning…
The effect of the applied trajectory length on the convergence of the static dielectric constant and the self-diffusion coefficient were examined for the SPC/E water model in the NVT ensemble with different system size at 293 K. Very long…
How do solute concentration and molecular chemistry govern the transition from membrane saturation to destabilization? We address this using microsecond-scale molecular dynamics simulations of dipalmitoylphosphatidylcholine (DPPC) bilayers…
The variance of the local density of the pair contact process with diffusion (PCPD) is investigated in a bosonic description. At the critical point of the absorbing phase transition (where the average particle number remains constant) it is…
Monte Carlo simulations in the grand canonical ensemble were used to obtain critical parameters and conditions leading to microphase separation for block copolymers with solvophilic and solvophobic segments. Solvent selectivity was…
Multicanonical ensemble simulations for the simulation of first-order phase transitions suffer from exponential slowing down. Monte Carlo autocorrelation times diverge exponentially with free energy barriers $\Delta F$, which in $L^d$ boxes…
A simple four-sublattice order-disorder model is developed for description of phase transitions and dielectric properties of the Rochelle salt crystal. The model is developed as a generalization of the semimicroscopic Mitsui model. The…
Dehydration of water from surface Mg2+ is most likely the rate-limiting step in the dolomite growth at low temperature. Here, we investigate the role of polysaccharide in this step using classical molecular dynamics (MD) calculations. Free…
Recent advancements in thermogalvanic batteries offer a promising route to efficient harvesting of low-grade heat with temperatures below 100 {\deg}C. The thermogalvanic temperature coefficient {\alpha}, usually referred to as effective…
In an externally imposed electrolyte (salt) concentration gradient, charged colloids drift at speeds of order one micrometre per second. This phenomenon is known as diffusiophoresis. In systems with multiple salts and 'crossed' salt…
Dipole-dipole interaction between two two-level `atoms' in photonic crystal nanocavity is investigated based on finite-difference time domain algorithm. This method includes both real and virtual photon effects and can be applied for…
Using a weak-coupling renormalization group formalism, we study competing ordered phases for repulsively interacting fermions on the bilayer honeycomb lattice away from half-filling, which is realized experimentally as doped bilayer…