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Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
The turbulence of superfluid helium is investigated numerically at finite temperature. Direct numerical simulations are performed with a "truncated HVBK" model, which combines the continuous description of the…
Recently, Bartelmann et al. presented a 'Kinetic Field Theory' (KFT) formalism to tackle the difficulties of large scale structure formation. In this approach, the dynamics of a non-equilibrium ensemble of classical particles are examined…
Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the accuracy boundary between microscale…
Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin-statistics. The binary atomic mixtures can exhibit a structural transition…
A recently introduced particle-based model for fluid dynamics with effective excluded volume interactions is analyzed in detail. The interactions are modeled by means of stochastic multiparticle collisions which are biased and depend on…
Kinetically constrained models (KCM) generically have trivial thermodynamics and yet manifest rich glassy dynamics. In order to resolve the thermodynamics-dynamics disconnect in KCMs, we derive a KCM by coarse-graining a non-trivial…
In this study we formulate a theoretical approach, based on a Boltzmann-like kinetic equation, to describe pattern formation in two-dimensional mixtures of microtubular filaments and molecular motors. Following the previous work by Aranson…
Born-Oppenheimer Molecular Dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory bomd calculation is the solution to the Kohn-Sham (KS) equations, that requires an iterative procedure that…
A volumetric lattice Boltzmann (LB) method is developed for the particle-resolved direct numerical simulation of thermal particulate flows with conjugate heat transfer. This method is devised as a single-domain approach by applying the…
While the density functional theory with integral equations techniques are very efficient tools in numerical analysis of complex fluids, an analytical insight into the phenomenon of effective interactions is still limited. In this paper we…
In our recent work [H. Zhang, F.X. Trias, A. Oliva, D. Yang, Y. Tan, Y. Sheng. PIBM: Particulate immersed boundary method for fluid-particle interaction problems. Powder Technology. 272(2015), 1-13.], a particulate immersed boundary method…
Using Kohn-Sham density functional theory (KS-DFT), we have studied the interaction between various polyaromatic hydrocarbon molecules. The systems range from mono-cyclic benzene up to hexabenzocoronene (hbc). For several conventional…
We study dynamics and thermodynamics of ion channels, considered as effective 1D Coulomb systems. The long range nature of the inter-ion interactions comes about due to the dielectric constants mismatch between the water and lipids,…
Mixtures formed by 1-alkanol and one strongly polar compound (nitromethane (NM), ethanenitrile (EtN), dimethyl sulfoxide (DMSO), sulfolane (SULF), nitrobenzene (NTBz) or benzonitrile (BzCN)) have been investigated on the basis of a set of…
We propose a model to study symmetric binary fluids, based in the mesoscopic molecular simulation technique known as multiparticle collision, where space and state variables are continuous while time is discrete. We include a repulsion rule…
Thermodynamic simulation of chemical and metallurgical systems is the only method to predict their equilibrium composition and is the most important application of chemical thermodynamics. The conventional strategy of simulation is always…
We present a new approach to the problem of stationary viscoplastic duct flow as modelled by the Herschel-Bulkley model, with Bingham fluids included as a special case. While the mathematical formulation of this problem is conventionally…
The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin…