相关论文: A one-dimensional dipole lattice model for water i…
A full-dimensional molecular model of water, HBB2-pol, derived entirely from first principles, is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured…
A lattice model for binary mixture of lipids and water is introduced and investigated. The orientational degrees of freedom of the amphiphilic molecules are taken into account in the same way as in the model for oil-water-surfactant…
We show that an hyperbolic system with a mathematical entropy can be discretized with vectorial lattice Boltzmann schemes with the methodology of kinetic representation of the dual entropy. We test this approach for the shallow water…
A strongly interacting plasma of linearly dispersing electron and hole excitations in two spatial dimensions (2D), also known as a Dirac fluid, can be captured by relativistic hydrodynamics and shares many universal features with other…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
Water exhibits complex behaviors as a result of hydrogen bonding, and low-dimensional confined water plays a key role in material science, geology, and biology science. Conventional techniques like STM, TEM, and AFM enable atomic-scale…
Water desalination through nanopores has been shown to be a promising alternative to the currently water purification processes. In spite the results in this direction obtained by means of computational simulations were animating there are…
Harmonically trapped ultra-cold atoms and helium-4 in nanopores provide new experimental realizations of bosons in one dimension, motivating the search for a more complete theoretical understanding of their low energy properties. Worm…
We show anisotropy of the dipole interaction between magnetic atoms or polar molecules can stabilize new quantum phases in an optical lattice. Using a well controlled numerical method based on the tensor network algorithm, we calculate…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
A Hamiltonian model for the propagation of internal water waves interacting with surface waves, a current and an uneven bottom is examined. Using the so-called Dirichlet-Neumann operators, the water wave system is expressed in the…
Simulation of transport properties of confined, low-dimensional fluids can be performed efficiently by means of Multi-Particle Collision (MPC) dynamics with suitable thermal-wall boundary conditions. We illustrate the effectiveness of the…
We investigate the process of biopolymer translocation through a narrow pore using a multiscale approach which explicitly accounts for the hydrodynamic interactions of the molecule with the surrounding solvent. The simulations confirm that…
A port-Hamiltonian model for compressible Newtonian fluid dynamics is presented in entirely coordinate-independent geometric fashion. This is achieved by use of tensor-valued differential forms that allow to describe describe the…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
Continuum simulation is employed to study ion transport and fluid flow through a nanopore in a solid-state membrane under an applied potential drop. Results show the existence of concentration polarization layers on the surfaces of the…
The recently observed temperature-dependent quasiphase transition of the single-file water chain confined within a carbon nanotube in experiments has been validated by the simple lattice theory and molecular dynamics simulations. It has…
A multicomponent extension of our recent theory of simple fluids [ U.M.B. Marconi and S. Melchionna, Journal of Chemical Physics, 131, 014105 (2009) ] is proposed to describe miscible and immiscible liquid mixtures under inhomogeneous, non…
Magnetohydrodynamically induced interface instability in liquid metal batteries is analyzed. The batteries are represented by a simplified system in the form of a rectangular cell, in which strong vertical electric current flows through…