Related papers: The AGBNP2 Implicit Solvation Model
By chaining a sequence of differentiable invertible transformations, normalizing flows (NF) provide an expressive method of posterior approximation, exact density evaluation, and sampling. The trend in normalizing flow literature has been…
In this paper, we introduce a new extended version of the shallow water equations with surface tension which is skew-symmetric with respect to the L2 scalar product and allows for large gradients of fluid height. This result is a…
We consider a layer of an inviscid fluid with free surface which is subject to vertical high-frequency vibrations. We derive three asymptotic systems of equations that describe slowly evolving (in comparison with the vibration frequency)…
We propose a methodology to generate hybrid machine learning models for the potential energy surface trained simultaneously on data from ab initio electronic structure calculations and on thermodynamic and/or structural observables from…
When repeated evaluations for varying parameter configurations of a high-fidelity physical model are required, surrogate modeling techniques based on model order reduction are desired. In absence of the governing equations describing the…
The effect of solvent on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the thermochemical overpotential, but accurate calculations of this are challenging. Here, we present…
To simulate non-equilibrium compressible flows, a new discrete Boltzmann model, discrete Ellipsoidal Statistical(ES)-BGK model, is proposed. Compared with the original discrete BGK model, the discrete ES-BGK has a flexible Prandtl number.…
We formulate a depth-averaged non-hydrostatic model to solve wave equations with generation by a moving bottom. This model is built upon the shallow water equations, which are widely used in tsunami wave modelling. An extension leads to two…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
A lattice model for the study of mixtures of associating liquids is proposed. Solvent and solute are modeled by adapting the associating lattice gas (ALG) model. The nature of interaction solute/solvent is controlled by tuning the energy…
In this paper, we propose to use the HLL finite volume scheme combined with implicit techniques for modelling the coupled surface and subsurface water flows. In our approach, we used the shallow water equations modelling surface water flow…
Implicit integration of the viscous term can significantly improve performance in computational fluid dynamics for highly viscous fluids such as lava. We show improvements over our previous proposal for semi-implicit viscous integration in…
In this paper, we present a semi-implicit numerical solver for a first order hyperbolic formulation of two-phase flow with surface tension and viscosity. The numerical method addresses several complexities presented by the PDE system in…
The hydrophobic effect is the dominant force which drives a protein towards its native state, but its physics has not been thoroughly understood yet. We introduce an exactly solvable model of the solvation of non-polar molecules in water,…
In this paper, we describe a numerical method to solve numerically the weakly dispersive fully nonlinear Serre-Green-Naghdi (SGN) celebrated model. Namely, our scheme is based on reliable finite volume methods, proven to be very effective…
Determining the aqueous solubility of molecules is a vital step in many pharmaceutical, environmental, and energy storage applications. Despite efforts made over decades, there are still challenges associated with developing a solubility…
A novel volume of fluid model (VoF) called explicit volume diffusion (EVD) is developed for the simulation of interfacial flows, including those with turbulence and primary spray atomisation. The EVD model is derived by volume averaging the…
Reliable first-principles calculations of electrochemical processes require accurate prediction of the interfacial capacitance, a challenge for current computationally-efficient continuum solvation methodologies. We develop a model for the…
We derive a hyperbolic system of equations approximating the two-layer dispersive shallow water model for shear flows recently proposed by Gavrilyuk, Liapidevskii \& Chesnokov (J. Fluid Mech., vol. 808, 2016, pp. 441--468). The use of this…
We present a novel implicit porous flow solver using SPH, which maintains fluid incompressibility and is able to model a wide range of scenarios, driven by strongly coupled solid-fluid interaction forces. Many previous SPH porous flow…