MOLSIM: A modular molecular simulation software

The modular software MOLSIM for all‐atom molecular and coarse‐grained simulations is presented with focus on the underlying concepts used. The software possesses four unique features: (1) it is an integrated software for molecular dynamic, Monte Carlo, and Brownian dynamics simulations; (2) simulated objects are constructed in a hierarchical fashion representing atoms, rigid molecules and colloids, flexible chains, hierarchical polymers, and cross‐linked networks; (3) long‐range interactions involving charges, dipoles and/or anisotropic dipole polarizabilities are handled either with the standard Ewald sum, the smooth particle mesh Ewald sum, or the reaction‐field technique; (4) statistical uncertainties are provided for all calculated observables. In addition, MOLSIM supports various statistical ensembles, and several types of simulation cells and boundary conditions are available. Intermolecular interactions comprise tabulated pairwise potentials for speed and uniformity and many‐body interactions involve anisotropic polarizabilities. Intramolecular interactions include bond, angle, and crosslink potentials. A very large set of analyses of static and dynamic properties is provided. The capability of MOLSIM can be extended by user‐providing routines controlling, for example, start conditions, intermolecular potentials, and analyses. An extensive set of case studies in the field of soft matter is presented covering colloids, polymers, and crosslinked networks. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.     

Effect of a plant fortifier (Boundary) on pests and predators of greenhouse vegetable crops

Boundary, a plant fortifier composed of extracts of Sophora flavescens Aiton and brown algae, was tested for control of the leaf miner Tuta absoluta (Meyrick) on tomato (three trials) and of the red spider mite Tetranychus urticae Koch on eggplant (one trial) and for side effects on the whitefly predator Macrolophus pygmaeus (Kambur) (two trials) on tomato and on the thrips predators Orius laevigatus (Fieber) and Amblyseius swirskii Athias-Henriot (two trials) on pepper, all in cold greenhouses in South Italy. Control rates for T. absoluta were moderate (40–70%) in the autumn crop but very high and comparable to those for emamectin benzoate in the spring crops (96–100%). Boundary compared well with abamectin against T. urticae, with near complete control. M. pygmaeus was moderately injured in late autumn, but not in early autumn. At the tested application rate and predator population density Boundary was safe for O. laevigatus and A. swirskii.     

Director configurations in nematic droplets with tilted surface anchoring

The polymer dispersed nematic liquid crystal (LC) with the tilted surface anchoring has been studied. The droplet orientational structures with two point surface defects – boojums and the surface ring defect – are formed within the films. The director tilt angle α = 40° ± 4° at the droplet interface and LC surface anchoring strength W_s ~ 10^–6 (J m^?2) have been estimated. The bipolar axes within the studied droplets of oblate ellipsoidal form can be randomly oriented are oriented randomly relatively to the ellipsoid axes as opposed to the droplets with homeotropic and tangential anchoring.     

Exact and approximation product solutions form of heat equation with nonlocal boundary conditions using Ritz–Galerkin method with Bernoulli polynomials basis

In this article, a new method is introduced for finding the exact solution of the product form of parabolic equation with nonlocal boundary conditions. Approximation solution of the present problem is implemented by the Ritz–Galerkin method in Bernoulli polynomials basis. The properties of Bernoulli polynomials are first presented, then Ritz–Galerkin method in Bernoulli polynomials is used to reduce the given differential equation to the solution of algebraic equations. Illustrative examples are included to demonstrate the validity and applicability of the techniques presented in this article for finding the exact and approximation solutions. © 2016 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 33: 1143–1158, 2017     

Renormalized solutions of elliptic equations with Robin boundary conditions

In the present paper, we consider elliptic equations with nonlinear and nonhomogeneous Robin boundary conditions of the type{-div(B(x, u)▽u) = f in ?,u = 0 on Γ_0,B(x, u)▽u·n→+γ(x)h(u) =g on Γ_1,where f and g are the element of L~1(?) and L~1(Γ_1), respectively. We define a notion of renormalized solution and we prove the existence of a solution. Under additional assumptions on the matrix field B we show that the renormalized solution is unique.     

SDEs with constraints driven by semimartingales and processes with bounded p-variation

We study the existence, uniqueness and stability of solutions of general stochastic differential equations with constraints driven by semimartingales and processes with bounded $p$-variation. Applications to SDEs with constraints driven by fractional Brownian motion and standard Brownian motion are given.     

Remarks on Neumann boundary problems involving Jacobians

In this note, we explore the validity of Wente-type estimates for Neumann boundary problems involving Jacobians. We show in particular that such estimates do not in general hold under the same hypotheses on the data for Dirichlet boundary problems.     

自由来流湍流与三维壁面局部粗糙诱导平板边界层不稳定T-S波的数值研究

采用直接数值模拟（DNS）方法,研究了在自由来流湍流与三维壁面局部粗糙作用下平板边界层内诱导产生不稳定T-S波的物理问题.数值结果可知,在平板边界层内发现了二维和三维T-S波组成的波包空间序列以及求得了波包向前传播的群速度大小,从而证明了自由来流湍流与三维壁面局部粗糙作用是激励平板边界层内诱导产生不稳定T-S波的一种机制.随后,建立了平板边界层内被激发的二维和三维T S波的初始幅值与自由来流湍流度,三维壁面局部粗糙的流向长度、展向宽度及法向高度之间的关系.这一问题的深入研究,进一步完善了流动稳定性与湍流理论.     

Effect of surface morphology on measurement and interpretation of boundary slip on superhydrophobic surfaces

Highly liquid repellent surfaces have been obtained by the combination of roughness and hydrophobicity. Studies have reported that the flow over such surfaces exhibits larger boundary slip as compared to the smooth hydrophobic surfaces. However, the surface roughness can also lead to apparent slip. Thus, the effect of the two factors, that is, wettability and roughness, needs to be segregated. In this study, we have measured the slippage of water on rough hydrophilic and hydrophobic surfaces using colloidal probe atomic force microscopy technique (CP‐AFM). Results showed that the effect of surface roughness on the measured slip is dominant over that of wettability. It was also found that slip on surfaces with sparsely distributed asperities is highly local and measurements on various locations give dissimilar results. The results suggested that the main reason of the larger slip, on rough hydrophobic surfaces, is likely to be the roughness and not the hydrophobicity. Moreover, it was also found that the slip does not vary considerably with the increase or decrease in the shear rate. Most likely, this kind of slip phenomena is caused by the apparent decrease of the drag force, because the nanoasperities on the surface restrict the probe from reaching the surface properly. Copyright © 2016 John Wiley & Sons, Ltd.