相关论文: Integral equation models for solvent in macromolec…
Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…
Nonlinear time fractional partial differential equations are widely used in modeling and simulations. In many applications, there are high contrast changes in media properties. For solving these problems, one often uses coarse spatial grid…
Due to the wide separation of time scales in geophysical fluid dynamics, semi-implicit time integrators are commonly used in operational atmospheric forecast models. They guarantee the stable treatment of fast (acoustic and gravity) waves,…
The robustness of XRD methods for the determination of the lattice parameters of crystals is well established. These methods have been extended to helical atomic structures using twisted x-rays \cite{friesecke_twisted_2016}. Building on an…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
In this work, we derive particle schemes, based on micro-macro decomposition, for linear kinetic equations in the diffusion limit. Due to the particle approximation of the micro part, a splitting between the transport and the collision part…
We introduce a new family of high order accurate semi-implicit schemes for the solution of non-linear hyperbolic partial differential equations on unstructured polygonal meshes. The time discretization is based on a splitting between…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
Implicit solvers present strong limitations when used on supercomputing facilities and in particular for adaptive mesh-refinement codes. We present a new method for implicit adaptive time-stepping on adaptive mesh refinement-grids. We…
A recent version of statistical associating fluid theory (SAFT), namely SAFT2, is coupled with the van der Waals and Platteeuw theory to study the alkane hydrate phase equilibrium conditions. The model is found to provide an accurate…
We present a dual-resolution molecular dynamics (MD) simulation of liquid water employing a recently introduced Adaptive Resolution Scheme (AdResS). The spatially adaptive molecular resolution procedure allows for changing from a…
The response of polar solvents to ions and polar molecules dictates many fundamental molecular processes. To understand such electrostatically-driven solvation processes, one ideally would probe the dielectric response of a solvent to an…
A preconditioned, multipole-accelerated, Krylov-subspace iterative algorithm for the electromagnetic scattering analysis of three dimensional (3D), arbitrary shaped dielectric structures composed of single and multi-layered dielectric…
Hydrogen ($\delta$2H) and oxygen ($\delta$18O) isotopes of water extracted from speleothem fluid inclusions are important proxies used for paleoclimate reconstruction. In our study we use a cavity ring-down laser spectroscopy system for…
Existing image SR and generic diffusion models transfer poorly to fluid SR: they are sampling-intensive, ignore physical constraints, and often yield spectral mismatch and spurious divergence. We address fluid super-resolution (SR) with…
Machine learning techniques including neural networks are popular tools for materials and chemical scientists with applications that may provide viable alternative methods in the analysis of structure and energetics of systems ranging from…
We study fluid-fluid equilibrium in the simplest model of ionic solutions where the solvent is explicitly included, i.e., a binary mixture consisting of a restricted primitive model (RPM) and neutral hard-spheres (RPM-HS mixture). First,…
This article aims at developing a high order pressure-based solver for the solution of the 3D compressible Navier-Stokes system at all Mach numbers. We propose a cell-centered discretization of the governing equations that splits the fluxes…
Changes in hydration are central to the phenomenon of biomolecular recognition, but it has been difficult to properly frame and answer questions about their precise thermodynamic role. We address this problem by introducing Grid…