相关论文: TransPath: A Computational Method to Study the Ion…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
The ubiquitous aquaporin channels are able to conduct water across cell membranes, combining the seemingly antagonist functions of a very high selectivity with a remarkable permeability. Whereas molecular details are obvious keys to perform…
Retrieving targeted pathways in biological knowledge bases, particularly when incorporating wet-lab experimental data, remains a challenging task and often requires downstream analyses and specialized expertise. In this paper, we frame this…
Computationally efficient and automated generation of convex hulls is desirable for high throughput materials discovery of thermodynamically stable multi-species crystal structures. A convex hull genetic algorithm is proposed that uses…
Ionic transport in nanopores or nanochannels is key to many cellular processes and is now being explored as a method for DNA/polymer sequencing and detection. Although apparently simple in its scope, the study of ionic dynamics in confined…
Specific molecular interactions underlie unexpected and useful phenomena in nanofluidic systems, but require descriptions that go beyond traditional macroscopic hydrodynamics. In this letter, we demonstrate how equilibrium molecular…
Traditional online Model Predictive Control (MPC) methods often suffer from excessive computational complexity, limiting their practical deployment. Explicit MPC mitigates online computational load by pre-computing control policies offline;…
Based on molecular dynamics simulations of a lithium metasilicate glass we study the potential of bond valence sum calculations to identify sites and diffusion pathways of mobile Li ions in a glassy silicate network. We find that the bond…
Mechanosensitive ion nanochannels regulate transport by undergoing conformational changes within nanopores. However, achieving precise control over these conformational states remains a major challenge for both artificial soft or solid…
This paper continues our treatment of the Neutron Transport Equation (NTE) building on the work in [arXiv:1809.00827v2], [arXiv:1810.01779v4] and [arXiv:1901.00220v3], which describes the flux of neutrons through inhomogeneous fissile…
This paper deals with simulation of flow and transport in porous media such as transport of groundwater contaminants. We first discuss how macro scale equations are derived and which terms have to be closed by models. The transport of…
Liquid dropout and retention in gas-condensate reservoirs, specially in the near wellbore region, obstruct gas flowing paths and impact negatively the produced fluid volume and composition. Yet, condensate banking forecasting is commonly…
Selectivity towards positive and negative ions in nanopores is often associated with electroosmotic flow, the control of which is pivotal in several micro-nanofluidic technologies. Selectivity is traditionally understood to be a consequence…
A novel approach to study transmission through waveguides in terms of optical streamlines is presented. This theoretical framework combines the computational performance of beam propagation methods with the possibility to monitor the…
Overlimiting current (OLC) through electrolytes interfaced with perm-selective membranes has been extensively researched in recent years for understanding the fundamental mechanisms of transport and developing efficient applications from…
A finite element solution of an ion channel dielectric continuum model such as Poisson-Boltzmann equation (PBE) and a system of Poisson-Nernst-Planck equations (PNP) requires tetrahedral meshes for an ion channel protein region, a membrane…
With renewed interest in CO2 separations, carbon molecular sieving (CMS) membrane performance evaluation requires diffusion coefficients as inputs to have reliable estimate of the permeability. An optimal material is desired to have both…
Trajectory representation learning (TRL) aims to encode raw trajectory data into low-dimensional embeddings for downstream tasks such as travel time estimation, mobility prediction, and trajectory similarity analysis. From a behavioral…
Recent laboratory experiments on solute migration in composite porous columns have shown an asymmetry in the solute arrival time upon reversal of the flow direction, which is not explained by current paradigms of transport. In this work, we…
We present a new algorithm for radiative transfer-based on a statistical Monte Carlo approach-that does not suffer from teleportation effects, on the one hand, and yields smooth results, on the other hand. Implicit Monte Carlo (IMC)…