相关论文: Molecular hydrodynamics from memory kernels
In a viscous fluid, the past motion of an accelerating particle is retained as an imprint on the vorticity field, which decays slowly as $t^{-3/2}$. At low Reynolds number, the Basset-Boussinesq-Oseen (BBO) equation correctly describes…
The spontaneous (so-called Quincke) rotation of an uncharged, solid, dielectric, spherical particle under a steady electric field is analyzed, accounting for the inertia of the particle and the transient fluid inertia, or ``hydrodynamic…
In order to inquire the microscopic origin of observed multiple time scales in solvation dynamics we carry out several computer experiments. We perform atomistic molecular dynamics simulations on three protein-water systems namely,…
The friction coefficient of fluids may become a function of the velocity at increased external driving. This non-Newtonian behavior is of general theoretical interest as well as of great practical importance, e.g., for the design of…
Starting from the microscopic description of a normal fluid in terms of any kind of local interacting many-particle theory we present a well defined step by step procedure to derive the hydrodynamic equations for the macroscopic phenomena.…
The hydrodynamic forces exerted by a fluid on small isolated rigid spherical particles are usually well described by the Maxey-Riley (MR) equation. The most time-consuming contribution in the MR equation is the Basset history force which is…
Understanding the binding dynamics of liquid molecules is of fundamental importance in physical and life sciences. However, nanoscale fast dynamics pose great challenges for experimental characterization. Conventionally, the binding…
Recent experimental and numerical observations have shown the significance of the Basset--Boussinesq memory term on the dynamics of small spherical rigid particles (or inertial particles) suspended in an ambient fluid flow. These…
Recently, trapped-particle experiments have probed the instantaneous velocity of Brownian motion revealing that, at early times, hydrodynamic history forces dominate Stokes damping. In these experiments, nonuniform particle motion is well…
We apply the physics-learning duality to molecular systems by complementing the physical description of interacting particles with a dual learning description, where each particle is modeled as an agent minimizing a loss function. In the…
We study the dynamics of hydration water/protein association in folded proteins, using lysozyme and myoglobin as examples. Extensive molecular dynamics simulations are performed to identify underlying mechanisms of the dynamical transition…
Proteins have been empirically linked to memory. If memory relates to protein structure, then each conformation would_functionally_ code only one bit, making it difficult to explain large memories. Nor is there a simple way to relate memory…
We apply a hybrid Molecular Dynamics and mesoscopic simulation technique to study the dynamics of two dimensional colloidal discs in confined geometries. We calculate the velocity autocorrelation functions, and observe the predicted…
The equations of hydrodynamics including mass, linear momentum, angular momentum, and energy are derived by coarse-graining the microscopic equations of motion for systems consisting of rotary dumbbells driven by internal torques.
A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…
Friction in liquids arises from conservative forces between molecules and atoms. Although the hydrodynamics at the nanoscale is subject of intense research and despite the enormous interest in the non-Markovian dynamics of single molecules…
Molecular Dynamics and Statistical Mechanics make possible a particle-based understanding of Thermodynamics and Hydrodynamics, including the fascinating Loschmidt contradiction between time-reversible atomistic mechanics and the…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
When the density of the fluid surrounding suspended Brownian particles is appreciable, in addition to the forces appearing in the traditional Ornstein and Uhlenbeck theory of Brownian motion, additional forces emerge as the displaced fluid…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…