相关论文: A methodology of quantifying membrane permeability…
Understanding the complex viscoelastic properties of polymeric liquids remains a challenge in materials science and soft matter physics. Here, we present a simple and computationally efficient criterion for the topological constraints in…
The process of preparing heterogeneous catalysts on porous supports includes a drying stage, in which the porous material, impregnated with an aqueous solution of the catalyst precursor, is dried, and the precursor is precipitated on the…
In this paper we develop an encounter-based model of a run-and-tumble particle (RTP) confined to a finite interval $[0,L]$ with partially absorbing, sticky boundaries at both ends. We assume that the particle switches between two constant…
The Lab\'ik and Smith Monte Carlo simulation technique to implement the Widom particle insertion method is applied using Molecular Dynamics (MD) instead to calculate numerically the insertion probability, $P_0(\eta,\sigma_0)$, of tracer…
We consider the subdiffusion--absorption process in a system which consists of two different media separated by a thin membrane. The process is described by subdiffusion--absorption equations with fractional Riemann--Liouville time…
Relative permeability is commonly used to model immiscible fluid flow through porous materials. In this work we derive the relative permeability relationship from conservation of energy, assuming that the system to be non-ergodic at large…
The prediction of pressure and flow distributions inside porous membranes is important if the geometry deviates from single-bore tubular geometries. This task remains challenging, especially when considering local porosity variations caused…
By investigating the compressibility of one-dimensional lattice fermions at various filling factors, we study the phase separation and re-entrant transition within the framework of the Bethe ansatz method. We model the system using the…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
The high degree of uncertainty and conflicting literature data on the value of the permeability coefficient (also known as the mushy zone constant), which aims to dampen fluid velocities in the mushy zone and suppress them in solid regions,…
This review describes the analytical calculation of lateral pressure profile in lipid membrane with finite curvature. The derivation is based on the previously developed microscopic model of flexible strings [1,2]. According to this theory…
The emerging field of stochastic thermodynamics extends classical ideas of entropy, heat and work to non-equilibrium systems. One notable finding is that the second law of thermodynamics typically only holds after taking appropriate…
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…
We consider the lateral diffusion of a protein interacting with the curvature of the membrane. The interaction energy is minimized if the particle is at a membrane position with a certain curvature that agrees with the spontaneous curvature…
We propose a method for inference on moderately high-dimensional, nonlinear, non-Gaussian, partially observed Markov process models for which the transition density is not analytically tractable. Markov processes with intractable transition…
Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently in [Plattner et al, J. Chem. Phys. 135, 134111 (2011)] a method was proposed to implement infinite…
Liquid water within the cathode Gas Diffusion Layer (GDL) and Gas Channel (GC) of Proton Exchange Membrane Fuel Cells (PEMFCs) is strongly coupled to gas transport properties, thereby affecting the electrochemical conversion rates. In this…
Machine learning (ML) models for predicting gas permeability through polymers have traditionally relied on experimental data. While these models exhibit robustness within familiar chemical domains, reliability wanes when applied to new…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
An important step in a phospholipid membrane pore formation by melittin antimicrobial peptide is a reorientation of the peptide from a surface into a transmembrane conformation. In this work we perform umbrella sampling simulations to…