相关论文: Dissipative particle dynamics simulation plus slip…
Experiments measuring contact formation between a probe and quencher in disordered chains provide information on the fundamental dynamical timescales relevant to protein folding, but their interpretation usually relies on simplified…
This article reports about a novel extension of dissipative particle dynamics (DPD) that allows the study of the collective dynamics of complex chemical and structural systems in a spatially resolved manner with a combinatorially complex…
The high-speed impact of a droplet onto a flexible substrate is a highly nonlinear process of practical importance which poses formidable modelling challenges in the context of fluid-structure interaction. We present two approaches aimed at…
The mesoscopic modeling of three polysiloxanes in solution is reported in this work, with the purpose of predicting their physicochemical properties as functions of the quality of the solvent, so that a judicious choice of polymer/solvent…
A dynamic mode decomposition (DMD) based reduced-order model (ROM) is developed for tracking, detection, and prediction of kinetic plasma behavior. DMD is applied to the high-fidelity kinetic plasma model based on the electromagnetic…
This review describes the development and applications of multi-chain coarse-grained simulations for entangled polymer dynamics. The mean-field tube model has long served as the standard paradigm for describing the many-body entanglement…
We study the depolarization dynamics of a dense ensemble of dipolar interacting spins, associated with nitrogen-vacancy centers in diamond. We observe anomalously fast, density-dependent, and non-exponential spin relaxation. To explain…
We calculate the plateau moduli of several single-chain slip-link and slip-spring models for entangled polymers. In these models, the entanglement effects are phenomenologically modeled by introducing topological constraints such as…
Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering…
We develop a general analysis of the diffusive dynamics of polydisperse polymers in the presence of chemical potential gradients, within the context of the tube model (with all species entangled). We obtain a set of coupled dynamical…
We present a dislocation density-based strain hardening model for single crystal copper through a systematic coarse-graining analysis of more than 200 discrete dislocation dynamics (DDD) simulations of plastic deformation under uniaxial…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…
Inspired by natural cooling processes, dissipation has become a promising approach for preparing low-energy states of quantum systems. However, the potential of dissipative protocols remains unclear beyond certain commuting Hamiltonians.…
Discrete dislocation dynamics (DDD) is a widely employed computational method to study plasticity at the mesoscale that connects the motion of dislocation lines to the macroscopic response of crystalline materials. However, the…
In the coarse grained Brownian Dynamics simulation method the many solvent molecules are replaced by random thermal kicks and an effective friction acting on the particles of interest. For Brownian Dynamics the friction has to be so strong…
Radiation-induced photocurrent in semiconductor devices can be simulated using complex physics-based models, which are accurate, but computationally expensive. This presents a challenge for implementing device characteristics in high-level…
Thermophoresis is an effective method to drive the motion of nanoparticles in fluids. The transport of nanoparticles in polymer networks has significant fundamental and applied importance in biology and medicine, and can be described as…
Coarse-grained models that preserve hydrodynamics provide a natural approach to study collective properties of soft-matter systems. Here, we demonstrate that commonly used integration schemes in dissipative particle dynamics give rise to…
Dissipative Particle Dynamics (DPD) is becoming a popular particle based method to study flow through microchannels due to the ease with which the presence of biological cells or DNA chains can be modeled. Many Lab-On-Chip (LOC) devices…
The modelling of Deformable Linear Objects (DLOs) such as cables, wires, and strings presents significant challenges due to their flexible and deformable nature. In robotics, accurately simulating the dynamic behavior of DLOs is essential…