相关论文: Simulating Van der Waals-interactions in water/hyd…
In this brief review I will discuss criticality in strongly correlated fluids. Unlike simple fluids, molecules of which interact through short ranged isotropic potential, particles of strongly correlated fluids usually interact through long…
Understanding the on-chip motion of magnetic particles in a microfluidic environment is key to realizing magnetic particle-based Lab-on-a-chip systems for medical diagnostics. In this work, a simulation model is established to quantify the…
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…
Friction at water-carbon interfaces remains a major puzzle with theories and simulations unable to explain experimental trends in nanoscale waterflow. A recent theoretical framework -- quantum friction (QF)-- proposes to resolve these…
We use lattice Boltzmann simulations, in conjunction with Ewald summation methods, to investigate the role of hydrodynamic interactions in colloidal suspensions of dipolar particles, such as ferrofluids. Our work addresses volume fractions…
We verify that the van der Waals interaction and hence all dispersion interactions for the hydrogen molecule given by: W"= -{A/R^6}-{B/R^8}-{C/R^10}- ..., in which R is the internuclear separation, are exactly soluble. The constants…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
We consider a class of systems where, due to the large mismatch of dielectric constants, the Coulomb interaction is approximately one-dimensional. Examples include ion channels in lipid membranes and water filled nanopores in silicon or…
In addition to optical tweezers, magnetic tweezers and dielectrophoresis technique, trapping and manipulating micro or nano particles with electrostatic tweezers attracted attention in recent years. Here we present a simulation study on the…
We performed first-principles calculations aimed to investigate the role of an heteroatom like N in the chemical and the long-range van der Waals (vdW) interactions for a flat adsorption of several pi-conjugated molecules on the Cu(110)…
Van der Waals interactions are ubiquitous and they play an important role for the stability of materials. Current understanding of this type of coupling is based on linear response theory, while optical nonlinearities are rarely considered…
The Lifshitz-type formulas describing the free energy and the force of the van der Waals interaction between an atom (molecule) and a single-wall carbon nanotube are obtained. The single-wall nanotube is considered as a cylindrical sheet…
The interaction of the solar wind with the local interstellar medium (LISM) spans a wide range of interacting particle populations, energies, and scales. Sophisticated models are required to capture the global picture, interpret near-Earth…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
We calculate the interaction energy and force between atoms and molecules and single-walled carbon nanotubes described by the Dirac model of graphene. For this purpose the Lifshitz-type formulas adapted for the case of cylindrical geometry…
The study of vesicles in suspension is important to understand the complicated dynamics exhibited by cells in vivo and in vitro. We developed a computer simulation based on the boundary-integral method to model the three dimensional…
Liquid slip flow with a Knudsen number Kn = 0.001-0.1 plays a dominant role in confined flow channels. Its physical origin can be attributed to the intermolecular fluid-solid (F-S) interaction force. To this end, we propose herein…
A new computational method is presented to resolve hydrodynamic interactions acting on solid particles immersed in incompressible host fluids. In this method, boundaries between solid particles and host fluids are replaced with a continuous…
Highly polarizable metastable He* ($\mathrm{2^3S}$) and Ne* ($\mathrm{2^3P}$) atoms have been diffracted from a 100 nm period silicon nitride transmission grating and the van der Waals coefficients $C_3$ for the interaction of the excited…