Related papers: The AGBNP2 Implicit Solvation Model
We construct the theory of dissipative hydrodynamics of uncharged fluids living on embedded space-time surfaces to first order in a derivative expansion in the case of codimension-1 surfaces (including fluid membranes) and the theory of…
Modeling the couplings between active particles often neglects the possible many-body effects that control the propulsion mechanism. Accounting for such effects requires the explicit modeling of the molecular details at the origin of…
Thermoresponsive microgels are polymeric colloidal networks that can change their size in response to a temperature variation. This peculiar feature is driven by the nature of the solvent-polymer interactions, which triggers the so-called…
A theoretical framework is established to model the evaporation from continuously fed droplets, promising tools in the thermal management of high heat flux electronics. Using the framework, a comprehensive model is developed for a…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
This paper tests a dielectric model for variation of hydration free energy with geometry of complex solutes in water. It works out some basic aspects of the theory of boundary integral methods for these problems. One aspect of the…
Using a combination of dielectric spectroscopy and solid-state deuteron NMR, the hydration water dynamics of connective tissue proteins is studied at sub-ambient temperatures. In this range, the water dynamics follows an Arrhenius law. A…
A long standing problem in the modeling of non-Newtonian hydrodynamics of polymeric flows is the availability of reliable and interpretable hydrodynamic models that faithfully encode the underlying micro-scale polymer dynamics. The main…
In this paper, we introduce a new approach for constructing robust well-balanced numerical methods for the one-dimensional Saint-Venant system with and without the Manning friction term. Following the idea presented in [R. Abgrall, Commun.…
Surface extraction from implicit neural representations modelling a single class surface is a well-known task. However, there exist no surface extraction methods from an implicit representation of multiple classes that guarantee topological…
Recent developments in molecular theories and simulation of ions and polar molecules in water are reviewed. The hydration of imidazole and imidazolium solutes is used to exemplify the theoretical issues. The treatment of long-ranged…
In this paper, we investigate the equilibrium statistical properties of both the force and potential interpolations of adaptive resolution simulation (AdResS) under the theoretical framework of grand-canonical like AdResS (GC-AdResS). The…
In molecular simulations, neural network force fields aim at achieving \emph{ab initio} accuracy with reduced computational cost. This work introduces enhancements to the Deep Potential network architecture, integrating a message-passing…
A two-layer shallow water type model is proposed to describe bedload sediment transport. The upper layer is filled by water and the lower one by sediment. The key point falls on the definition of the friction laws between the two layers,…
Liquid simulations for computer animation often avoid simulating the air phase to reduce computational costs and ensure good conditioning of the linear systems required to enforce incompressibility. However, this free surface assumption…
Recent experiments have shown that the out-of-plane dielectric constant of water confined in nanoslits of graphite and hexagonal boron nitride (hBN) is vanishingly small. Despite extensive effort based mainly on classical force-field…
This paper introduces an interpolation framework for the weighted-H2 model reduction problem. We obtain a new representation of the weighted-H2 norm of SISO systems that provides new interpolatory first order necessary conditions for an…
We present a hybrid particle/grid approach for simulating incompressible fluids on collocated velocity grids. We interchangeably use particle and grid representations of transported quantities to balance efficiency and accuracy. A novel…
A simple theory for the leading-order correction g_1(r) to the structure of a hard-sphere liquid with discrete (e.g. square-well) potential perturbations is proposed. The theory makes use of a general approximation that effectively…
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carry out systematic comparisons with the results obtained from…