相关论文: Modelling of amorphous polymer surfaces in compute…
Although sheets of layered van der Waals solids offer great opportunities to custom-design nanomaterial properties, their weak interlayer adhesion challenges structural stability against mechanical deformation. Here, bending-induced…
Polymer-surface interactions are crucial to many biological processes and industrial applications. Here we propose a machine-learning method to connect a model polymer's sequence with its adhesion to decorated surfaces. We simulate the…
A finite-element algorithm for computing free-surface flows driven by arbitrary body forces is presented. The algorithm is primarily designed for the microfluidic parameter range where (i) the Reynolds number is small and (ii) force-driven…
We report a numerical study of self-avoiding polymers on the square lattice, including an attractive potential between nonconsecutive monomers. Using Wang-Landau sampling (WLS) with adaptive windows, we obtain the density of states for…
We study the deformation of nano--scale polymer films which are subject to external bending forces by means of computer simulation. The polymer is represented by a generalized bead--spring--model, intended to reproduce characteristic…
In this investigation we revisit the concept of "effective free surfaces" arising in the solution of the time-averaged fluid dynamics equations in the presence of free boundaries. This work is motivated by applications of the optimization…
We address the surface tension-driven dynamics of porous media in nearly saturated pore-space solutions. We linearize this dynamics in the reaction-limited regime near its fixed points -- surfaces of constant mean curvature (CMC surfaces).…
Solid-On-Solid (SOS) computer simulations are employed to investigate the sublimation of surfaces. We distinguish three sublimation regimes: layer-by-layer sublimation, free step flow and hindered step flow. The sublimation regime is…
We propose a new method for the problems of computing free energy and surface pressure for various statistical mechanics models on a lattice $\Z^d$. Our method is based on representing the free energy and surface pressure in terms of…
A comparative simulation study of polymer brushes formed by grafting at a planar surface either flexible linear polymers (chain length $N_L$) or (non-catenated) ring polymers (chain length $N_R=2 N_L$) is presented. Two distinct off-lattice…
Frontal polymerization is a promising energy-saving method for rapid fabrication of polymer components with good mechanical properties. In these systems, a small energy input is sufficient to convert monomers, from a liquid or soft solid…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
The depletion interactions between two colloidal plates or between two colloidal spheres, induced by interacting polymers in a good solvent, are calculated theoretically and by computer simulations. A simple analytical theory is shown to be…
We study, by means of computer simulations, the crystal-melt interface of three different systems: hard-spheres, Lennard Jones and the TIP4P/2005 water model. In particular, we focus on the dynamics of surface waves. We observe that the…
Random sequential adsorption of spheres on a wavy surface was studied. It was determined how surface structure influences random packing properties such as the packing fraction, the kinetics of packing growth, and the two-particle density…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
Understanding how polymer topology influences melt extrudability is critical for advancing material design in extrusion-based additive manufacturing. In this work, we develop a bottom-up, cross-scale modeling framework that integrates…
In this paper the full and exhaustive algorithm of formation of a smooth molecular Solvent Excluded Surface- SES, and also Solvent Accessible Surface- SAS is presented. These surfaces are a boundary between molecule and solvent. The basis…
Compression of an adsorbed polymer layer distorts its relaxed structure. Surface force measurements from different laboratories show that the return to this relaxed structure after the compression is released can be slowed to the scale of…
Mechanochemical processes on surfaces such as the cellular cortex or epithelial sheets, play a key role in determining patterns and shape changes of biological systems. To understand the complex interplay of hydrodynamics and material flows…