相关论文: Multiscale modeling of a rectifying bipolar nanopo…
Nanopores in solid state membranes are a tool able to probe nanofluidic phenomena or can act as a single molecular sensor. They also have diverse applications in filtration, desalination or osmotic power generation. Many of these…
The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result,…
In a recent publication, Trentin et al employed Molecular Dynamics (MD) simulations for the theoretical study of the wetting of the different polymorphs of cellulose by water, using the widely employed TIP3P model of water. Here we show…
Confined ion transport is involved in nanoporous ionic systems. However, it is challenging to mechanistically predict its electrical characteristics for rational system design and performance evaluation using electrical circuit model due to…
Magnetohydrodynamically induced interface instability in liquid metal batteries is analyzed. The batteries are represented by a simplified system in the form of a rectangular cell, in which strong vertical electric current flows through…
Reverse osmosis and nanofiltration are membrane-based methods that remove solutes from solvent, for instance they remove salts from water (desalination). In these methods, an applied pressure is the driving force for solvent to pass the…
State estimation is key to both analyzing physical mechanisms and enabling real-time control of fluid flows. A common estimation approach is to relate sensor measurements to a reduced state governed by a reduced-order model (ROM). (When…
(Abbreviated) In this paper we report on the development of a multiscale method for simulating complex liquid-liquid systems such as water in contact with oil containing asphaltenes. We consider simulations where water drops covered with…
Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature ($T_{\mathrm{m}}$) of ice Ih, including a higher density than ice and a density maximum at 4~$^{\circ}$C. Experimentally, an isotope…
In living organisms, information is processed in interconnected symphonies of ionic currents spiking through protein ion channels. As a result of dynamically switching their conductive states, ion channels exhibit a variety of…
The transmembrane voltage, $V$, which is the potential drop required to nullify the electrical current ($i=0$), is a key characteristic of water desalination and energy harvesting systems that utilize macroscopically large nanoporous…
Generally, reduced order models of fluid flows are obtained by projecting the Navier-Stokes equations onto a reduced subspace spanned by vector functions that carry the meaningful information of the dynamics. A common method to generate…
We present a differentiable soft-body physics simulator that can be composed with neural networks as a differentiable layer. In contrast to other differentiable physics approaches that use explicit forward models to define state…
The current capacity of computers makes it possible to perform simulations of small systems with portable, explicit-solvent potentials achieving high degree of accuracy. However, simplified models must be employed to exploit the behaviour…
Model reduction for fluid flow simulation continues to be of great interest across a number of scientific and engineering fields. Here, we explore the use of Neural Ordinary Differential Equations, a recently introduced family of…
Continuum simulations become an important tool to uncover the mysteries in nanofluidic experiments. However, fluid flow in simulation models is usually unconsidered. Here, systematical simulations are conducted to provide a quantitative…
Knowledge of the underlying mechanisms of multiphase flow dynamics in porous media is crucial for optimizing subsurface engineering applications like geological carbon sequestration. However, studying the micro-mechanisms of multiphase…
Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty years ago and only slightly modified…
We study the behavior of ambient temperature water under the combined effects of nanoscale confinement and applied electric field. Using molecular simulations we analyze the thermodynamic causes of field-induced expansion at some, and…
A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…