Related papers: New and general framework for adsorption processes…
The diffuse-interface model (DIM) is a tool for studying interfacial dynamics. In particular, it is used for modeling contact lines, i.e., curves where a liquid, gas, and solid are in simultaneous contact. As well as all other models of…
On the basis of the information theory approach we propose a novel statistical scheme for analyzing the evolution of coupled adsorbate-substrate systems, in which the substrate undergoes the adsorbate-induced transformations. A relation…
The structure of ionic adsorption layers is studied via a proper thermodynamic treatment of the electrostatic and non-electrostatic interactions between the surfactant ions as well as of the effect of thermodynamic non-locality. The…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
Data visualization through isosurface generation is critical in various scientific fields, including computational fluid dynamics, medical imaging, and geophysics. However, the high cost of data sharing between simulation sources and…
Using fluorescence microscopy we study the adsorption of single latex microparticles at a water/water interface between demixing aqueous solutions of polymers, generally known as a water-in-water emulsion. Similar microparticles at the…
Hypothesis: A broad range of phenomena, such as emulsification and emulsion stability, foam formation or liquid evaporation, are closely related to the dynamics of adsorbing colloidal particles. Elucidation of the mechanisms implied is key…
A new time discretization scheme for the numerical simulation of two-phase flow governed by a thermodynamically consistent diffuse interface model is presented. The scheme is consistent in the sense that it allows for a discrete in time…
Following a cell-method due to van Kampen for the calculation of a coarse-grained free energy functional for the van der Waals gas, we compute a corresponding entropy functional from microscopic principles. This entropy functional is one of…
The dynamics of compressible liquid-vapor flow depends sensitively on the microscale behavior at the phase boundary. We consider a sharp-interface approach, and propose a multiscale model to describe liquid-vapor flow accurately, without…
Traditional quantum thermodynamic frameworks associate work to energy exchanges induced by unitary transformations generated by external controls, and heat to energy exchanges induced by bath interaction. Recently, a framework was…
We extend thresholding methods for numerical realization of mean curvature flow on obstacles to the anisotropic setting where interfacial energy depends on the orientation of the interface. This type of schemes treats the interface…
Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…
We examine the reversible adsorption of hard spheres on a random site surface in which the adsorption sites are uniformly and randomly distributed on a plane. Each site can be occupied by one solute provided that the nearest occupied site…
In this paper, we introduce a diffuse interface model for describing the dynamics of mixtures involving multiple (two or more) phases. The coupled hydrodynamical system is derived through an energetic variational approach. The total energy…
In this paper, we derive a thermodynamically consistent non-isothermal diffuse interface model for phase transition and interface evolution involving heat transfer. This model is constructed by integrating concepts from classical…
A non-equilibrium theory of isothermal and diffusionless evolution of incoherent interfaces within a plastically deforming solid is developed. The irreversible dynamics of the interface are driven by its normal motion, incoherency (slip and…
A thermodynamically consistent visco-elastodynamical model at finite strains is derived that also allows for inelasticity (like plasticity or creep), thermal coupling, and poroelasticity with diffusion. The theory is developed in the…
A long-standing goal of materials science is to understand, predict and control the evolution of microstructures in crystalline materials. Most microstructure evolution is controlled by interface motion; hence, the establishment of rigorous…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…