Efficient configurational-bias Monte-Carlo simulations of chain molecules with `swarms' of trial configurations

Proposed here is a dynamic Monte-Carlo algorithm that is efficient in simulating dense systems of long flexible chain molecules. It expands on the configurational-bias Monte-Carlo method through the simultaneous generation of a large set of trial configurations. This process is directed by attempting to terminate unfinished chains with a low statistical weight, and replacing these chains with clones (enrichments) of stronger chains. The efficiency of the resulting method is explored by simulating dense polymer brushes. A gain in efficiency of at least three orders of magnitude is observed with respect to the configurational-bias approach, and almost one order of magnitude with respect to recoil-growth Monte-Carlo. Furthermore, the inclusion of `waste recycling' is observed to be a powerful method for extracting meaningful statistics from the discarded configurations

The 3-graviton vertex function in thermal quantum gravity

The high temperature limit of the 3-graviton vertex function is studied in thermal quantum gravity, to one loop order. The leading ($T^4$) contributions arising from internal gravitons are calculated and shown to be twice the ones associated with internal scalar particles, in correspondence with the two helicity states of the graviton. The gauge invariance of this result follows in consequence of the Ward and Weyl identities obeyed by the thermal loops, which are verified explicitly.Comment: 19 pages, plain TeX, IFUSP/P-100

Anomalous Dynamic Arrest in a Mixture of Big and Small Particles

We present molecular dynamics simulations on the slow dynamics of a mixture of big and small soft-spheres with a large size disparity. Dynamics are investigated in a broad range of temperature and mixture composition. As a consequence of large size disparity, big and small particles exhibit very different relaxation times. As previously reported for simple models of short-ranged attractive colloids and polymer blends, several anomalous dynamic features are observed: i) sublinear behavior for mean squared displacements, ii) concave-to-convex crossover for density-density correlators, by varying temperature or wavevector, iii) logarithmic decay for specific wavevectors of density-density correlators. These anomalous features are observed over time intervals extending up to four decades, and strongly resemble predictions of the Mode Coupling Theory (MCT) for state points close to higher-order MCT transitions, which originate from the competition between different mechanisms for dynamic arrest. For the big particles we suggest competition between soft-sphere repulsion and depletion effects induced by neighboring small particles. For the small particles we suggest competition between bulk-like dynamics and confinement, respectively induced by neighboring small particles and by the slow matrix of big particles. By increasing the size disparity, a new relaxation scenario arises for the small particles. Self-correlators decay to zero at temperatures where density-density correlations are frozen. The behavior of the latters resembles features characteristic of type-A MCT transitions, defined by a zero value of the critical non-ergodicity parameter.Comment: Version 2. Added major new result

A general theory of DNA-mediated and other valence-limited interactions

We present a general theory for predicting the interaction potentials between DNA-coated colloids, and more broadly, any particles that interact via valence-limited ligand-receptor binding. Our theory correctly incorporates the configurational and combinatorial entropic factors that play a key role in valence-limited interactions. By rigorously enforcing self-consistency, it achieves near-quantitative accuracy with respect to detailed Monte Carlo calculations. With suitable approximations and in particular geometries, our theory reduces to previous successful treatments, which are now united in a common and extensible framework. We expect our tools to be useful to other researchers investigating ligand-mediated interactions. A complete and well-documented Python implementation is freely available at http://github.com/patvarilly/DNACC .Comment: 18 pages, 10 figure

Deformed Double Yangian Structures

Scaling limits when q tends to 1 of the elliptic vertex algebras A_qp(sl(N)) are defined for any N, extending the previously known case of N=2. They realise deformed, centrally extended double Yangian structures DY_r(sl(N)). As in the quantum affine algebras U_q(sl(N)), and quantum elliptic affine algebras A_qp(sl(N)), these algebras contain subalgebras at critical values of the central charge c=-N-Mr (M integer, 2r=ln p/ln q), which become Abelian when c=-N or 2r=Nh for h integer. Poisson structures and quantum exchange relations are derived for their abstract generators.Comment: 16 pages, LaTeX2e Document - packages amsfonts,amssymb,subeqnarra

Hard thermal effective action in QCD through the thermal operator

Through the application of the thermal operator to the zero temperature retarded Green's functions, we derive in a simple way the well known hard thermal effective action in QCD. By relating these functions to forward scattering amplitudes for on-shell particles, this derivation also clarifies the origin of important properties of the hard thermal effective action, such as the manifest Lorentz and gauge invariance of its integrand.Comment: 6 pages, contribution of the quarks to the effective action included and one reference added, version to be published in Phys. Rev.

Kinetic Monte Carlo simulations of the growth of polymer crystals

Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystals is constrained to a value close to the minimum thermodynamically stable thickness, l_{min}. The free energetic costs of the polymer extending beyond the edges of the previous crystalline layer and of a stem being shorter than l_{min} provide upper and lower constraints on the length of stems in a new layer. Their combined effect is to cause the crystal thickness to converge dynamically to a value close to l_{min} where growth with constant thickness then occurs. This description contrasts with those given by the two dominant theoretical approaches. However, at small supercoolings the rounding of the crystal profile does inhibit growth as suggested in Sadler and Gilmer's entropic barrier model.Comment: 12 pages, 13 figures, revte

Phase coexistence of cluster crystals: beyond the Gibbs phase rule

We report a study of the phase behavior of multiple-occupancy crystals through simulation. We argue that in order to reproduce the equilibrium behavior of such crystals it is essential to treat the number of lattice sites as a constraining thermodynamic variable. The resulting free-energy calculations thus differ considerably from schemes used for single-occupancy lattices. Using our approach, we obtain the phase diagram and the bulk modulus for a generalized exponential model that forms cluster crystals at high densities. We compare the simulation results with existing theoretical predictions. We also identify two types of density fluctuations that can lead to two sound modes and evaluate the corresponding elastic constants.Comment: 4 pages, 3 figure