相关论文: Integral equation models for solvent in macromolec…
Implicit solvent models (ISMs) promise to deliver the accuracy of explicit solvent simulations at a fraction of the computational cost. However, despite decades of development, their accuracy has remained insufficient for many critical…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
The extraction of inhomogeneous 3-dimensional densities around tagged solutes from molecular simulations is known to have a very high computational cost because this is traditionally performed by collecting histograms, with each discrete…
Chemistry plays an important role in the interstellar medium (ISM), regulating heating and cooling of the gas, and determining abundances of molecular species that trace gas properties in observations. Although solving the time-dependent…
In global efforts to reduce harmful greenhouse gas emissions from the transport sector, novel bio-hybrid liquid fuels from renewable energy and carbon sources can be a major form of energy for future propulsion systems due to their high…
Compositional simulation is challenging, because of highly nonlinear couplings between multi-component flow in porous media with thermodynamic phase behavior. The coupled nonlinear system is commonly solved by the fully-implicit scheme.…
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for…
The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric…
Complex fluids exhibit structure on a wide range of length and time scales, and hierarchical approaches are necessary to investigate all facets of their often unusual properties. The study of idealized coarse-grained models at different…
In the present work, a high order finite element type residual distribution scheme is designed in the framework of multidimensional compressible Euler equations of gas dynamics. The strengths of the proposed approximation rely on the…
Understanding and predicting polymer solubility in various solvents is critical for applications ranging from recycling to pharmaceutical formulation. This work presents a deep learning framework that predicts polymer solubility, expressed…
This article concerns numerical simulations of the dynamics of particles immersed in a continuum solvent. As prototypical systems, we consider colloidal dispersions of spherical particles and solutions of uncharged polymers. After a brief…
A boundary integral equation method for the 3-D Helmholtz equation in multilayered media with many quasi-periodic layers is presented. Compared with conventional quasi-periodic Green's function method, the new method is robust at all…
For the calculation of complex neutral/ionized gas phase chemical equilibria, we present a semi-analytical versatile and efficient computer program, called FastChem. The applied method is based on the solution of a system of coupled…
We present a three-dimensional model, based on cohesive spherical particles, of rain-induced landslides. The rainwater infiltration into the soil follow the either the fractional or the fractal diffusion equations. We solve analytically the…
We explore some aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent of variable composition. Molecular dynamics computer simulations at isobaric-isothermal conditions are used for this purpose.…
We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screening on the absorption spectra are accounted for by explicit…
A coupled system of volume integral and hydrodynamic equations is solved to analyze electromagnetic scattering from nanostructures consisting of metallic and dielectric parts. In the metallic part, the hydrodynamic equation relates the free…
We consider adaptive finite element methods for solving a multiscale system consisting of a macroscale model comprising a system of reaction-diffusion partial differential equations coupled to a microscale model comprising a system of…
Data collected using the galvanostatic intermittent titration technique (GITT) and application of the Sand equation is a ubiquitous method for inferring the solid-state diffusivity in lithium-ion battery active materials. However, the…