相关论文: A methodology of quantifying membrane permeability…
Interpreting the impedance response of perovskite solar cells (PSCs) is challenging due to the complex coupling of ionic and electronic motion. While drift-diffusion (DD) modelling is a reliable method, its mathematical complexity makes…
Extensive microscopic molecular dynamics simulations have been performed to study the effects of short-chain alcohols, methanol and ethanol, on two different fully hydrated lipid bilayer systems in the fluid phase at 323 K. It is found that…
Improving hydrocarbon production with hydraulic fracturing from unconventional reservoirs requires investigating transport phenomena at the single fracture level. In this study, we simulated geomechanical deformation, fluid flow, and…
The success of metabolomics studies depends upon the "fitness" of each biological sample used for analysis: it is critical that metabolite levels reported for a biological sample represent an accurate snapshot of the studied organism's…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
The problem of definition of effective material parameters (permittivity and permeability) for composite layers containing only one-two parallel arrays of complex-shaped inclusions is discussed. Such structures are of high importance for…
The interactions between diffusing molecules and membrane-bound receptors drive numerous cellular processes. In this work, we develop a spatial model of molecular interactions with membrane receptors by homogenizing the cell membrane and…
Using analytical calculations and computer simulations we consider both the lateral diffusion of a membrane protein and the fluctuation spectrum of the membrane in which the protein is embedded. The membrane protein interacts with the…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
A general 3D flow-and-transport model in porous media is derived using an axiomatic continuum-mechanics approach and implemented with the finite element method to simulate microbial enhanced oil recovery (MEOR) at core scale under…
Estimating density ratios between pairs of intractable data distributions is a core problem in probabilistic modeling, enabling principled comparisons of sample likelihoods under different data-generating processes across conditions and…
We show that simulations of polymer rheology at a fluctuating mesoscopic scale and at the macroscopic scale where flow instabilities occur can be achieved at the same time with dissipative particle dynamics (DPD) technique.} We model the…
This paper presents a mathematical framework for a flexible pressure-sensor model using electrical impedance tomography (EIT). When pressure is applied to a conductive membrane patch with clamped boundary, the pressure-induced surface…
Direct numerical simulations are used to elucidate the interplay of wettability and fluid viscosities on immiscible fluid displacements in a heterogeneous porous medium.We classify the flow regimes based using qualitative and quantitative…
We apply the renormalized perturbation theory (RPT) to the symmetric Anderson impurity model. Within the RPT framework exact results for physical observables such as the spin and charge susceptibility can be obtained in terms of the…
Membrane proteins constitute a large portion of the human proteome and perform a variety of important functions as membrane receptors, transport proteins, enzymes, signaling proteins, and more. The computational studies of membrane proteins…
We study the phase diagram of a binary mixture of patchy particles which has been designed to form a reversible gel. For this we perform Monte Carlo and molecular dynamics simulations to investigate the thermodynamics of such a system and…
In a cellular medium, the plasmic membrane is a place of interactions between the cell and its direct external environment. A classic model describes it as a fluid mosaic. The fluid phase of the membrane allows a lateral degree of freedom…
The macroscopic behaviour of foams is deeply related to rearrangements occurring at the bubble scale, which dynamics depends on the mobility of the interstitial phase. In this paper, we resort to drainage experiments to quantify this…
The paper illustrates an application of the Resampling approach [2] for the estimation of the aircraft circulation plan reliability. Resampling is an intensive computer statistical method, which can be used effectively in the case of small…