Related papers: Equations of state for simple liquids from the Gau…
In this paper, we demonstrate the efficiency of simulations via direct computation of the partition function under various macroscopic conditions, such as different temperatures or volumes. The method can compute partition functions by…
A general equation of state for the hard-body reference system of real fluid has been developed from first principles, statistical mechanical arguments using metric differential geometry to describe the "available volume," V0, and its…
Capturing the correlation emerging between constituents of many-body systems accurately is one of the key challenges for the appropriate description of various systems whose properties are underpinned by quantum mechanical fundamentals.…
We further elaborate on the generalized formulation for cubic equation of state proposed by Cismondi and Mollerup [Fluid Phase Equilib. 232 (2005)]. With this formulation all well-known cubic equations of state can be described with a…
A new method is presented for mesoscopic simulations of particle dispersions in liquid crystal solvents. It allows efficient first-principle simulations of the dispersions involving many particles with many-body interactions mediated by the…
We propose a new sampling-based approach for approximate inference in filtering problems. Instead of approximating conditional distributions with a finite set of states, as done in particle filters, our approach approximates the…
We present an exact field theoretical representation of the statistical mechanics of simple classical liquids with short-ranged pairwise additive interactions. The action of the field theory is obtained by performing a Hubbard-Stratonovich…
We present a fully-explicit, iteration-free, weakly-compressible method to simulate immiscible incompressible two-phase flows. To update pressure, we circumvent the computationally expensive Poisson equation and use the general pressure…
Numerical simulation of compressible fluid flows is performed using the Euler equations. They include the scalar advection equation for the density, the vector advection equation for the velocity and a given pressure dependence on the…
The recently proposed strategy for studying the equilibrium thermodynamics of the glass phase using a molecular liquid is reviewed and tested in details on the solvable case of the $p$-spin model. We derive the general phase diagram, and…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
Gaussian processes allow for flexible specification of prior assumptions of unknown dynamics in state space models. We present a procedure for efficient Bayesian learning in Gaussian process state space models, where the representation is…
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…
We give a unified proof for the well-posedness of a class of linear half-space equations with general incoming data and construct a Galerkin method to numerically resolve this type of equations in a systematic way. Our main strategy in both…
In this work, we present a compact analytical approximation for the quantum partition function of systems composed of quantum oscillators. The proposed formula is general and applicable to an arbitrary number of oscillators described by a…
A new mathematical model for non-equilibrium evaporation/condensation including boiling effect is proposed. A simplified differential-algebraic system of equations is obtained. A code to solve numerically this differential-algebraic system…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
In this paper, a novel formulation for the power system state estimation is proposed, based on the recently introduced equivalent split-circuit formulation of the power flow problem. The formulation models the conventional and time…
The quasi--equilibrium approximation is employed as a systematic tool for solving the problem of deriving constitutive equations from kinetic models of liquid--crystalline polymers. It is demonstrated how kinetic models of…
This article introduces a new efficient particle method for the numerical simulation of crystallization and precipitation at the pore scale of real rock geometries extracted by X-Ray tomography. It is based on the coupling between…