相关论文: Predicting Polymer Brush Behavior in Solvents usin…
A mesoscopic, mixed particle- and field-based Brownian dynamics methodology for the simulation of entangled polymer melts has been developed. Polymeric beads consist of several Kuhn segments, and their motion is dictated by the Helmholtz…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…
We consider a functional surface comprising thermoresponsive polymer chains, the material that has found numerous technological and biomedical applications. However, to achieve the required time and length scales for computer modelling of…
The equilibrium properties of polymer droplets on a soft deformable surface are investigated by molecular dynamics simulations of a bead-spring model. The surface consists of a polymer brush with irreversibly end-tethered linear homopolymer…
Wetting and drying phenomena are studied for flexible and semiflexible polymer solutions via coarse-grained molecular dynamics simulations and density functional theory calculations. The study is based on the use of Young's equation for the…
The application of a polymer brush in sensing, actuation, self-folding, among others acutely depends on the tuneable bending of a brush-grafted substrate caused by the stress in the brush. However, the stress in a stimuli-responsive brush…
A simple expression for the composition dependence of the Flory-Huggins interaction parameter of polymer/solvent systems reported earlier is used to model the demixing of polymer solutions into two liquid phases. To this end the system…
The non-Newtonian behaviors of dense suspensions are central to their use in technological and industrial applications and arise from a network of particle-particle contacts that dynamically adapts to imposed shear. Reported herein are…
A three-dimensional model is presented for the prediction of solidification behavior using a nonlinear transformation of the enthalpy equation in a Smoothed Particle Hydrodynamics (SPH) discretization. The effect of phase change in the form…
Non equilibrium coarse grained, dissipative particle dynamics simulations of complex fluids, made up of polymer brushes tethered to planar surfaces immersed in a solvent yield non monotonic behavior of the friction coefficient as a function…
The Hagedorn regime of string theory is usually understood as an equilibrium limiting phenomenon: the exponential growth of the density of states makes the canonical partition function singular at the Hagedorn temperature, while in the…
We calculate the thermophoretic drift of a charged single colloidal particle with hydrodynamically slipping surface immersed in an electrolyte solution in response to a small temperature gradient. Here, we rely on a linearized hydrodynamic…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
We present the first analytic theory with elegant and closed-form analytical solutions to explore the cosolvency effect in polymer brushes, where polymer chains that are poorly soluble in two pure solvents become fully soluble in certain…
A computer simulation model is proposed to study film growth and surface roughness in aqueous ($A$) solution of hydrophobic ($H$) and hydrophilic ($P$) groups on a simple three dimensional lattice of size $L_x \times L_y \times L_z$ with an…
By suitable reformulations, we cast the mathematical frameworks of several well-known different approaches to the description of non-equilibrium dynamics into a unified formulation, which extends to such frameworks the concept of Steepest…
The Steepest Entropy Ascent (SEA) ansatz, recently recognized as the fourth law of thermodynamics, governs the irreversible evolution of a system from a non-equilibrium state toward a unique maximum-entropy equilibrium. SEA builds upon the…
A formal development of the hypoequilibrium (HE) state concept within the Steepest-Entropy-Ascent Quantum Thermodynamics (SEAQT) framework is presented, emphasizing its rigorous mathematical formulation. Using a general decomposition of the…
Brush-like structures emerge from stretching of long polymer chains, densely grafted on to the surface of an impermeable substrate. They arise due to the competition between conformational entropic elasticity of polymer chains and excluded…
In this study, a smoothed particle hydrodynamics (SPH) model that applies a segment-based boundary treatment is used to simulate natural convection. In a natural convection simulated using an SPH model, the wall boundary treatment is a…