Molecular dynamics study of nanoparticle stability at liquid interfaces : effect of nanoparticle-solvent interaction and capillary waves

While the interaction of colloidal particles (sizes in excess of 100 nm) with liquid interfaces may be understood in terms of continuum models, which are grounded in macroscopic properties such as surface and line tensions, the behaviour of nanoparticles at liquid interfaces may be more complex. Recent simulations [D. L. Cheung and S. A. F. Bon, Phys. Rev. Lett. 102, 066103 (2009)] of nanoparticles at an idealised liquid-liquid interface showed that the nanoparticle-interface interaction range was larger than expected due, in part, to the action of thermal capillary waves. In this paper, molecular dynamics simulations of a Lennard-Jones nanoparticle in a binary Lennard-Jones mixture are used to confirm that these previous results hold for more realistic models. Furthermore by including attractive interactions between the nanoparticle and the solvent, it is found that the detachment energy decreases as the nanoparticle-solvent attraction increases. Comparison between the simulation results and recent theoretical predictions [H. Lehle and M. Oettel, J. Phys. Condens. Matter 20, 404224 (2008)] shows that for small particles the incorporation of capillary waves into the predicted effective nanoparticle-interface interaction improves agreement between simulation and theory

Complex molecules at liquid interfaces : insights from molecular simulation

The behaviour of complex molecules, such as nanoparticles, polymers, and proteins, at liquid interfaces is of increasing importance in a number of areas of science and technology. It has long been recognised that solid particles adhere to liquid interfaces, which provides a convenient method for the preparation of nanoparticle structures or to modify interfacial properties. The adhesion of proteins at liquid interfaces is important in many biological processes and in a number of materials applications of biomolecules. While the reduced dimensions of these particles make experimental investigation challenging, molecular simulations provide a natural means for the study of these systems. In this paper I will give an overview of some recent work using molecular simulation to investigate the behaviour of complex molecules at liquid interfaces, focusing on the relationship between interfacial adsorption and molecular structure, and outline some avenues for future research

Monte Carlo simulations of liquid crystals near rough walls

The effect of surface roughness on the structure of liquid crystalline fluids near solid substrates is studied by Monte Carlo simulations. The liquid crystal is modeled as a fluid of soft ellipsoidal molecules and the substrate is modeled as a hard wall that excludes the centers of mass of the fluid molecules. Surface roughness is introduced by embedding a number of molecules with random positions and orientations within the wall. It is found that the density and order near the wall are reduced as the wall becomes rougher, i.e., the number of embedded molecules is increased). Anchoring coefficients are determined from fluctuations in the reciprocal space order tensor. It is found that the anchoring strength decreases with increasing surface roughness

Conformations and effective interactions of polymer coated nanoparticles at liquid interfaces

We investigate conformations and effective interactions of polymer-coated nanopar- ticles adsorbed at a model liquid-liquid interface via molecular dynamics simulations. The polymer shells strongly deform at the interface, with the shape governed by a balance between maximising the decrease in interfacial area between the two solvent components, minimising unfavourable contact between polymer and solvent and max- imising the conformational entropy of the polymers. Using potential of mean force calculations we compute the effective interaction between the nanoparticles at the liquid-liquid interface. We find that it differs quantitatively from the bulk and is sig- nificantly affected by the length of the polymer chains and by the solvent quality. Under good solvent conditions the effective interactions are always repulsive and soft for long chains. The repulsion range decreases as the solvent quality decreases. In particular, under poor solvent conditions, short chains may fail to induce steric repul- sion, leading to a net attraction between the nanoparticles, whereas with long enough chains the effective interaction potential may feature an additional repulsive shoulder at intermediate distances

Structure of a liquid crystalline fluid around a macroparticle: Density functional theory study

The structure of a molecular liquid, in both the nematic liquid crystalline and isotropic phases, around a cylindrical macroparticle, is studied using density functional theory. In the nematic phase the structure of the fluid is highly anisotropic with respect to the director, in agreement with results from simulation and phenomenological theories. On going into the isotropic phase the structure becomes rotationally invariant around the macroparticle with an oriented layer at the surface.Comment: 10 pages, 6 figues. Submitted to Phys. Rev.

A Magnetohydrodynamic Model of the M87 Jet I: Superluminal Knot Ejections from HST-1 as Trails of Quad Relativistic MHD Shocks

This is the first in a series of papers that introduces a new paradigm for understanding the jet in M87: a collimated relativistic flow in which strong magnetic fields play a dominant dynamical role. Here wefocus on the flow downstream of HST-1 - an essentially stationary flaring feature that ejects trails of superluminal components. We propose that these components are quad relativistic magnetohydrodynamic shock fronts (forward/reverse fast and slow modes) in a narrow jet with a helically twisted magnetic structure. And we demonstrate the properties of such shocks with simple one-dimensional numerical simulations. Quasi-periodic ejections of similar component trails may be responsible for the M87 jet substructures observed further downstream on 100 - 1,000 pc scales. This new paradigm requires the assimilation of some new concepts into the astrophysical jet community, particularly the behavior of slow/fast-mode waves/shocks and of current-driven helical kink instabilities. However, the prospects of these ideas applying to a large number of other jet systems may make this worth the effort.Comment: 7 pages, 4 figures, Accepted for Publication in Ap

Notes on SUSY and R-Symmetry Breaking in Wess-Zumino Models

We study aspects of Wess-Zumino models related to SUSY and R-symmetry breaking at tree-level. We present a recipe for constructing a wide class of tree-level SUSY and R-breaking models. We also deduce a general property shared by all tree-level SUSY breaking models that has broad application to model building. In particular, it explains why many models of direct gauge mediation have anomalously light gauginos (even if the R-symmetry is broken spontaneously by an order one amount). This suggests new approaches to dynamical SUSY breaking which can generate large enough gaugino masses.Comment: 23 pages. v2: references added, minor changes. v3: comment on non-renormalizable case adde

Extra argumentality - affectees, landmarks, and voice

This article investigates sentences with additional core arguments of a special type in three languages, viz. German, English, and Mandarin. These additional arguments, called extra arguments in the article, form a crosslinguistically homogeneous class by virtue of their structural and semantic similarities, with so-called "raised possessors" forming just a sub-group among them. Structurally, extra arguments may not be the most deeply embedded arguments in a sentence. Semantically, their referents are felt to stand in a specific relation to the referent of the/a more deeply embedded argument. There are two major thematic relations that are instantiated by extra arguments, viz. affectees and landmarks. These thematic role notions are justified in the context of and partly in contrast to, Dowty's (1991) proto-role approach. An affectee combines proto-agent with proto-patient properties in eventualities that are construed as involving causation. A landmark is a ground with respect to some spatial configuration denoted by the predication at hand, but a figure at the highest level of gestalt partitioning that is relevant in a clause. Thereby, both affectees and landmarks are inherently hybrid categories. The account of extra argumentality is couched in a neo-Davidsonian event semantics in the spirit of Kratzer (1996, 2003), and voice heads are assumed to introduce affectee arguments and landmark arguments right above VP

Amplitudes at Weak Coupling as Polytopes in AdS_5

We show that one-loop scalar box functions can be interpreted as volumes of geodesic tetrahedra embedded in a copy of AdS_5 that has dual conformal space-time as boundary. When the tetrahedron is space-like, it lies in a totally geodesic hyperbolic three-space inside AdS_5, with its four vertices on the boundary. It is a classical result that the volume of such a tetrahedron is given by the Bloch-Wigner dilogarithm and this agrees with the standard physics formulae for such box functions. The combinations of box functions that arise in the n-particle one-loop MHV amplitude in N=4 super Yang-Mills correspond to the volume of a three-dimensional polytope without boundary, all of whose vertices are attached to a null polygon (which in other formulations is interpreted as a Wilson loop) at infinity.Comment: 16 pages, 5 figure