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The quasistatic behavior of a simple 2D model of a cohesive powder under isotropic loads is investigated by Discrete Element simulations. The loose packing states, as studied in a previous paper, undergo important structural changes under…
In machine learning and neuroscience, certain computational structures and algorithms are known to yield disentangled representations without us understanding why, the most striking examples being perhaps convolutional neural networks and…
Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…
We present a study exploring the range of applicability of a generalized Fick Jacobs equation in the case when diffusive mass transport of a fluid along a pore includes chemical reactions in the bulk and pore surface. The study contemplates…
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…
Molecular dynamics simulations are carried out to investigate mechanical properties and porous structure of binary glasses subjected to steady shear. The model vitreous systems were prepared via thermal quench at constant volume to a…
The effects of the finite size of a liquid drop undergoing a phase transition are described in terms of the complement, the largest (but still mesoscopic) drop representing the liquid in equilibrium with the vapor. Vapor cluster…
An infinite hierarchy of layering transitions exists for model polymers in solution under poor solvent or low temperatures and near an attractive surface. A flat histogram stochastic growth algorithm known as FlatPERM has been used on a…
In capillary-driven fluid dynamics, simple departures from equilibrium offer the chance to quantitatively model the resulting relaxations. These dynamics in turn provide insight on both practical and fundamental aspects of thin-film…
The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using…
Understanding looping probabilities, including the particular case of ring-closure or cyclization, of fluctuating polymers (eg DNA) is important in many applications in molecular biology and chemistry. In a continuum limit the configuration…
The effect of a "pore-size" length-scale parameter l on compaction of grounds with fluid inclusions is studied. They are modelled as continua endowed with micro-structure by means of the macro-modelling procedure proposed in [2]. We show…
In this paper we study a Darcy-scale mathematical model for biofilm formation in porous media. The pores in the core are divided into three phases: water, oil, and biofilm. The water and oil flow are modeled by an extended version of…
We employ a procedure that enables us to calculate the excess free energies for a finite Ising cylinder with domain walls analytically. This procedure transparently covers all possible configurations of the domain walls under given boundary…
In 2002 Biskup et al. [Europhys. Lett. 60, 21 (2002)] sketched a rigorous proof for the behavior of the 2D Ising lattice gas, at a finite volume and a fixed excess \delta M of particles (spins) above the ambient gas density (spontaneous…
In this work, we address the systematic biases and random errors stemming from finite step sizes encountered in diffusion simulations. We introduce the Effective Geometry Monte Carlo (EG-MC) simulation algorithm which modifies the geometry…
Porous membranes are thin solid structures that allow the flow to pass through their tiny openings, called pores. Flow inertia may play a significant role in several filtration flows of natural and engineering interest. Here, we develop a…
The use of discrete material representation in numerical models is advantageous due to the straightforward way it takes into account material heterogeneity and randomness, and the discrete and orientated nature of cracks. Unfortunately, it…
The present study reports a novel physical model for simulating Pulsating Heat Pipes (PHP). Their high heat performance is due to the phase change over thin liquid films. The simulation of physically correct film behavior is thus crucial.…
Many dense granular systems are non-monodisperse, consisting of particles of different sizes, and will segregate based on size during flow. This phenomenon is an important aspect of many industrial and geophysical processes, necessitating…