相关论文: An OrthoBoXY-Method for Various Alternative Box Ge…
Yeh and Hummer's simplified estimation method has often been adopted to obtain diffusion coefficients for solute molecules using molecular dynamic simulation. However, the simplified formula is not necessarily valid when a small basic cell…
The dynamics of perfect fluid spacetime geometries which exhibit {\em Local Rotational Symmetry} (LRS) are reformulated in the language of a $1+\,3$ "threading" decomposition of the spacetime manifold, where covariant fluid and curvature…
In our recent work on concentrated suspensions of uniformly porous colloidal spheres with excluded volume interactions, a variety of short-time dynamic properties were calculated, except for the rotational self-diffusion coefficient. This…
Diffusion models are important in tissue engineering as they enable an understanding of molecular delivery to cells in tissue constructs. As three-dimensional (3D) tissue constructs become larger, more intricate, and more clinically…
The influence of periodic and random surface textures on the flow structure and effective slip length in Newtonian fluids is investigated by molecular dynamics (MD) simulations. We consider a situation where the typical pattern size is…
Finite-size effects are challenging in molecular dynamics simulations because they have significant effects on computed static and dynamic properties, in particular diffusion constants, friction coefficients and time- or frequency-dependent…
The Boeder differential equation is solved in this work over a wide range of $\alpha$, yielding the probability density functions (PDF), that describe the average orientations of rod-like macromolecules in a flowing liquid. The quantity…
To the present day, the Beenakker-Mazur (BM) method is the most comprehensive statistical physics approach to the calculation of short-time transport properties of colloidal suspensions. A revised version of the BM method with an improved…
This paper proposes a novel computationally efficient dynamic bi-orthogonality based approach for calibration of a computer simulator with high dimensional parametric and model structure uncertainty. The proposed method is based on a…
This work probes the role of cell geometry in orienting self-organized fluid flows in the late stage Drosophila oocyte. Recent theoretical work has shown that a model, which relies only on hydrodynamic interactions of flexible, cortically…
We show that the kinetic-theoretical self-diffusion coefficient of an atomic fluid plays the same role as the short-time self-diffusion coefficient D_S in a colloidal liquid, in the sense that the dynamic properties of the former, at times…
Note: The final version of this article was published in Computers and Geosciences, Volume 206, January 2026, 106038. DOI: 10.1016/j.cageo.2025.106038. Readers should refer to the published version for the most up-to-date content.…
We revisit the inverse problem of reconstructing a spatially varying diffusion coefficient in stationary elliptic equations from boundary Cauchy data. From a theoretical perspective, we introduce a gradient-weighted modification of the…
For diffusion processes in dimension $d>1$, the statistics of trajectory observables over the time-window $[0,T]$ can be studied via the Feynman-Kac deformations of the Fokker-Planck generator, that can be interpreted as euclidean…
We present an easy-to-use analytic toolbox for the calculation of short-time transport properties of concentrated suspensions of spherical colloidal particles with internal hydrodynamic structure, and direct interactions described by a…
By varying the oil volume fraction, the microscopic droplet size and the macroscopic rheology of emulsions are investigated in a Taylor-Couette (TC) turbulent shear flow. Although here oil and water in the emulsions have almost the same…
The reaction-diffusion master equation (RDME) is a model that allows for efficient on-lattice simulation of spatially resolved stochastic chemical kinetics. Compared to off-lattice hard-sphere simulations with Brownian Dynamics (BD) or…
Diffusion processes with boundaries are models of transport phenomena with wide applicability across many fields. These processes are described by their probability density functions (PDFs), which often obey Fokker-Planck equations (FPEs).…
Ionic conductivity is a critical property of solid ionic conductors, directly influencing the performance of energy storage devices such as batteries. However, accurately calculating ionic conductivity or diffusion coefficient remains…
Consider a particle diffusing in a confined volume which is divided into two equal regions. In one region the diffusion coefficient is twice the value of the diffusion coefficient in the other region. Will the particle spend equal…