Related papers: The AGBNP2 Implicit Solvation Model

Pressure-gradient-induced separation of swept and unswept turbulent boundary layers, based on the DNS studies of Coleman et al. (J. Fluid Mech. 2018 & 2019), have been analyzed for various nonequilibrium effects. The goal is to isolate…

We provide a complete solution to hydrodynamic transport at all orders in the gradient expansion compatible with the second law constraint. The key new ingredient we introduce is the notion of adiabaticity, which allows us to take…

We present a family of alchemical perturbation potentials that enable the calculation of hydration free energies of small to medium-sized molecules in a concerted single alchemical coupling step instead of the commonly used sequence of two…

We consider two-phase fluid deformable surfaces as model systems for biomembranes. Such surfaces are modeled by incompressible surface Navier-Stokes-Cahn-Hilliard-like equations with bending forces. We derive this model using the…

In this paper, we derive a general asymptotic implied volatility at the first-order for any stochastic volatility model using the heat kernel expansion on a Riemann manifold endowed with an Abelian connection. This formula is particularly…

By introducing in the hydrodynamic model, i.e. in the hydrodynamic equations and the corresponding boundary conditions, the higher order terms in the deviation of the shape, we obtain in the second order the Korteweg de Vries equation…

As the most important solvent, water has been at the center of interest since the advent of computer simulations. While early molecular dynamics and Monte Carlo simulations had to make use of simple model potentials to describe the atomic…

We investigate the reliability of simulations of polyelectrolyte systems in aqueous environments, simulations that are performed using an efficient multi scale coarse grained polarizable pseudo-particle particle approach, denoted as pppl,…

Solvation free energy is an important design parameter in reaction kinetics and separation processes, making it a critical property to predict during process development. In previous research, directed message passing neural networks…

Mathematically, the typical difference of Discrete Boltzmann Model (DBM) from the traditional hydrodynamic one is that the Navier-Stokes (NS) equations are replaced by a discrete Boltzmann equation. But physically, this replacement has a…

Amorphous solid water (ASW) is one of the most widely studied solid phase systems. A better understanding of the nature of inter- and intramolecular forces in ASW is, however, still required to correctly interpret the catalytic role of ASW…

This work studies shape filtering techniques, namely the convolution-based (explicit) and the PDE-based (implicit), and introduces an implicit bulk-surface filtering method to control the boundary smoothness and preserve the internal mesh…

Partial differential equations (PDEs) are central to dynamical systems modeling, particularly in hydrodynamics, where traditional solvers often struggle with nonlinearity and computational cost. Lagrangian neural surrogates such as GNS and…

This study presents a systematic machine learning approach for creating efficient hybrid models and discovering sorption uptake models in non-linear advection-diffusion-sorption systems. It demonstrates an effective method to train these…

(Abridged) We develop an analytical spectral method to solve the equations of equilibrium for a self-gravitating, magnetized fluid body, under the only hypotheses that (a) the equation of state is isothermal, (b) the configuration is…

In this work we study the dynamic behaviour of compound shells of revolution partially filled with an ideal incompressible fluid based on boundary-value problems. New analytical mathematical model with corresponding discrete scheme for the…

The quasi-neutral hybrid model with kinetic ions and fluid electrons is a promising approach for bridging the inherent multi-scale nature of many problems in space and laboratory plasmas. Here, a novel, implicit, particle-in-cell based…

In this study, we assess the influence of solvation on the accuracy and reliability of nuclear shielding calculations for amino acids in comparison to experimental data. We focus particularly on the performance of solvation methods for…

Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…

This work aims to improve fuel chamber injectors' performance in turbofan engines, thus implying improved performance and reduction of pollutants. This requires the development of models that allow real-time prediction and improvement of…