相关论文: Predicting Polymer Brush Behavior in Solvents usin…
The properties of semidilute polymer solutions are investigated at equilibrium and under shear flow by mesoscale simulations, which combine molecular dynamics simulations and the multiparticle collision dynamics approach. In semidilute…
We present a systematic study of the self-diffusion coefficient for a fluid of particles interacting via the square-well pair potential by means of molecular dynamics simulations in the canonical (N,V,T) ensemble. The discrete nature of the…
Quantum systems driven by time-dependent Hamiltonians are considered here within the framework of steepest-entropy-ascent quantum thermodynamics (SEAQT) and used to study the thermodynamic characteristics of such systems. In doing so, a…
We study the entropy dynamics of a dephasing model, where a two-level system (TLS) is coupled with a squeezed thermal bath via non-demolition interaction. This model is exactly solvable, and the time dependent states of both the TLS and its…
Particle-based boundary representations are frequently used in Smoothed Particle Hydrodynamics (SPH) due to their simple integration into fluid solvers. Commonly, incompressible fluid solvers estimate the current density and corresponding…
A coarse grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various chain lengths and grafting densities under good solvent conditions, by Molecular Dynamics methods and density functional…
We develop a Lindblad framework for quantum stochastic thermodynamics to study the nonequilibrium thermodynamics of open quantum systems. Our approach adopts the local quantum detailed balance condition, ensuring thermodynamic consistency…
Plasma treatment of polymer films results in their electrical charging, which in turn gives rise to an increase in their surface energy. The process results in pronounced hydrophilization of the polymer surfaces. A phenomenological theory…
Modeling ion correlations in inhomogeneous polymers and soft matters with spatially varying ionic strength or dielectric permittivity remains a great challenge. Here, we develop a new theory which systematically incorporates electrostatic…
A thermodynamic framework has been developed for a class of amorphous polymers used in fused deposition modeling (FDM), in order to predict the residual stresses and the accompanying distortion of the geometry of the printed part (warping).…
We analyze the dynamics of a Brownian gas in contact with a heat bath in which large temperature fluctuations occur. There are two distinct time scales present, one describes the decay of the fluctuations in the temperature and the other…
The homogeneous state of a binary mixture of smooth inelastic hard disks or spheres is analyzed. The mixture is driven by a thermostat composed by two terms: a stochastic force and a drag force proportional to the particle velocity. The…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
We analyze the shear response of grafted polymer chains in shear flow via coarse-grained molecular dynamics simulations. Our simulations confirm that the shear response is dominated by the brush's outermost correlation volume, which depends…
Poroelastic materials, consisting of a permeable solid matrix infiltrated with fluid, are ubiquitous in natural and engineering contexts. In poroelastic polymer solids, the elastic matrix swells to equilibrium when immersed in a solvent…
The penetrable-sphere model has been introduced in the literature to describe the peculiar thermodynamic behavior of some colloidal systems. In this model the interaction potential is $\phi(r)=\epsilon>0$ if the two spheres are overlapped…
We utilize the lattice cluster theory (LCT) of polymer fluids to show that the configurational entropy, enthalpy, and internal energy are all closely interrelated, as suggested by recent measurements by Caruthers and Medvedev, so that the…
A method to bound the maximum energy perturbation for which regional stability of transitional fluid flow models can be guaranteed is introduced. The proposed method exploits the fact that the fluid model's nonlinearities are both lossless…
We study a generic open quantum system where the coupling between the system and its environment is of an energy-preserving quantum nondemolition (QND) type. We obtain the general master equation for the evolution of such a system under the…
In trapped Bose-Einstein condensates (BECs), \emph{condensate growth} refers to the process in which an increasing number of quasi-particles are immediately transferred from the non-condensate state (the thermal cloud) into the condensate…