Rheology of Water Flows Confined Between Multi-Layer Graphene Walls.

Water confined by hydrophilic materials shows unique transport properties compared to bulk water thereby offering new opportunities for development of nano-fluidic devices. Recent experimental and numerical studies showed that nano-confined water undergoes liquid-to-solid phase-like transitions depending on the degree of confinement. In the case of water confined by graphene layers, the Van der Waals forces are known to deform the graphene layers, whose bending leads to further non-uniform confinement effects. Despite the extensive studies of nano-confined water at equilibrium conditions, the interplay between the confinement and rheological water properties, such as viscosity, slip length and normal stress differences under shear flow conditions, is poorly understood. The current investigation uses a validated all-atom non-equilibrium molecular dynamics model to simultaneously analyse continuum transport and atomistic structure properties of water in a slit between two moving graphene walls under Couette flow conditions. A range of different slit widths and velocity strain rates are considered. It is shown that under the sub-nanometer confinement, water loses its rotational symmetry of a Newtonian fluid. In such conditions, water transforms into ice, where the atomistic structure is completely insensitive to the applied shear force and which behaves like a frozen slab sliding between the graphene walls. This leads to the shear viscosity increase, although not as dramatic as the normal force increase that contributes to the increased friction force reported in previous experimental studies. On the other end of the spectra, for flows at large velocity strain rates in moderate to large slits between the graphene walls, water is in the liquid state and reveals a shear thinning behavior. In this case, water exhibits a constant slip length on the wall, which is typical of liquids in the vicinity of hydrophobic surfaces

Minimal Models of CFT on Z_N-Surfaces

The conformal field theory on a Z_N-surface is studied by mapping it on the branched sphere. Using a coulomb gas formalism we construct the minimal models of the theory.Comment: 16 pages, latex, no figures; two important early references on the coset construction have been included; to appear in Mod. Phys. Let

A Thermostat-Consistent Fully Coupled Molecular Dynamics-Generalized Fluctuating Hydrodynamics Model

The previously developed multiscale method for concurrently coupling atomistic and continuum hydrodynamic representations of the same chemical substance is extended to consistently incorporate the Langevin‐type thermostat equations in the model. This allows not only to preserve the mass and momentum conservation laws based on the two‐phase flow analogy modeling framework but also to capture the correct local fluctuations and temperature in the pure atomistic region of the hybrid model. Numerical results for the test problem of equilibrium isothermal fluctuations of SPC/E water are presented. Advantages of using local thermostat equations adjusted for the multiresolution model for accurately capturing of the local water density in the atomistic part of the hybrid simulation domain are discussed. Comparisons with the reference pure all‐atom molecular dynamics simulations in GROMACS show that the suggested hybrid models are by a factor of 5–20 faster depending on the simulation domain size

Differentially rotating disks of dust: Arbitrary rotation law

In this paper, solutions to the Ernst equation are investigated that depend on two real analytic functions defined on the interval [0,1]. These solutions are introduced by a suitable limiting process of Backlund transformations applied to seed solutions of the Weyl class. It turns out that this class of solutions contains the general relativistic gravitational field of an arbitrary differentially rotating disk of dust, for which a continuous transition to some Newtonian disk exists. It will be shown how for given boundary conditions (i. e. proper surface mass density or angular velocity of the disk) the gravitational field can be approximated in terms of the above solutions. Furthermore, particular examples will be discussed, including disks with a realistic profile for the angular velocity and more exotic disks possessing two spatially separated ergoregions.Comment: 23 pages, 3 figures, submitted to 'General Relativity and Gravitation

Interfacial Layer Breaker: A Violation of Stokes' Law in High-Speed Atomic Force Microscope Flows.

Structured water near surfaces is important in nonclassical crystallization, biomineralization, and restructuring of cellular membranes. In addition to equilibrium structures, studied by atomic force microscopy (AFM), high-speed AFM (H-S AFM) can now detect piconewton forces in microseconds. With increasing speeds and decreasing tip diameters, there is a danger that continuum water models will not hold, and molecular dynamic (MD) simulations would be needed for accurate predictions. MD simulations, however, can only evolve over tens of nanoseconds due to memory and computational efficiency/speed limitations, so new methods are needed to bridge the gap. Here, we report a hybrid, multiscale simulation method, which can bridge the size and time scale gaps to existing experiments. Structured water is studied between a moving silica AFM colloidal tip and a cleaved mica surface. The computational domain includes 1,472,766 atoms. To mimic the effect of long-range hydrodynamic forces occurring in water, when moving the AFM tip at speeds from 5 × 10-7 to 30 m/s, a hybrid multiscale method with local atomistic resolution is used, which serves as an effective open-domain boundary condition. The multiscale simulation is thus equivalent to using a macroscopically large computational domain with equilibrium boundary conditions. Quantification of the drag force shows the breaking of continuum behavior. Nonmonotonic dependence on both the tip speed and distance from the surface implies breaking of the hydration layer around the moving tip at time scales smaller than water cluster formation and strong water compressibility effects at the highest speeds

Benchmarking of Molecular Dynamics Force Fields for Solid-Liquid and Solid-Solid Phase Transitions in Alkanes

Accurate prediction of alkane phase transitions involving solids is needed to prevent catastrophic pipeline blockages, improve lubrication formulations, smart insulation, and energy storage, as well as bring fundamental understanding to processes such as artificial morphogenesis. However, simulation of these transitions is challenging and therefore often omitted in force field development. Here, we perform a series of benchmarks on seven representative molecular dynamics models (TraPPE, PYS, CHARMM36, L-OPLS, COMPASS, Williams, and the newly optimized Williams 7B), comparing with experimental data for liquid properties, liquid-solid, and solid-solid phase transitions of two prototypical alkanes, n-pentadecane (C15) and n-hexadecane (C16). We find that existing models overestimate the melting points by up to 34 K, with PYS and Williams 7B yielding the most accurate results deviating only 2 and 3 K from the experiment. We specially design order parameters to identify crystal-rotator phase transitions in alkanes. United-atom models could only produce a rotator phase with complete rotational disorder, whereas all-atom models using a 12-6 Lennard-Jones potential show no rotator phase even when superheated above the melting point. In contrast, Williams (Buckingham potential) and COMPASS (9-6 Lennard-Jones) reproduce the crystal-to-rotator phase transition, with the optimized Williams 7B model having the most accurate crystal-rotator transition temperature of C15.</p

Exact relativistic treatment of stationary counter-rotating dust disks I: Boundary value problems and solutions

This is the first in a series of papers on the construction of explicit solutions to the stationary axisymmetric Einstein equations which describe counter-rotating disks of dust. These disks can serve as models for certain galaxies and accretion disks in astrophysics. We review the Newtonian theory for disks using Riemann-Hilbert methods which can be extended to some extent to the relativistic case where they lead to modular functions on Riemann surfaces. In the case of compact surfaces these are Korotkin's finite gap solutions which we will discuss in this paper. On the axis we establish for general genus relations between the metric functions and hence the multipoles which are enforced by the underlying hyperelliptic Riemann surface. Generalizing these results to the whole spacetime we are able in principle to study the classes of boundary value problems which can be solved on a given Riemann surface. We investigate the cases of genus 1 and 2 of the Riemann surface in detail and construct the explicit solution for a family of disks with constant angular velocity and constant relative energy density which was announced in a previous Physical Review Letter.Comment: 32 pages, 1 figure, to appear in Phys. Rev.

Dirichlet Boundary Value Problems of the Ernst Equation

We demonstrate how the solution to an exterior Dirichlet boundary value problem of the axisymmetric, stationary Einstein equations can be found in terms of generalized solutions of the Backlund type. The proof that this generalization procedure is valid is given, which also proves conjectures about earlier representations of the gravitational field corresponding to rotating disks of dust in terms of Backlund type solutions.Comment: 22 pages, to appear in Phys. Rev. D, Correction of a misprint in equation (4