Search results for "LAWS"

Microscopic theory for the glass transition in a system without static correlations

2002

We study the orientational dynamics of infinitely thin hard rods of length L, with the centers-of-mass fixed on a simple cubic lattice with lattice constant a.We approximate the influence of the surrounding rods onto dynamics of a pair of rods by introducing an effective rotational diffusion constant D(l),l=L/a. We get D(l) ~ [1-v(l)], where v(l) is given through an integral of a time-dependent torque-torque correlator of an isolated pair of rods. A glass transition occurs at l_c, if v(l_c)=1. We present a variational and a numerically exact evaluation of v(l).Close to l_c the diffusion constant decreases as D(l) ~ (l_c-l)^\gamma, with \gamma=1. Our approach predicts a glass transition in t…

Multiscale Computer Simulations in Physics, Chemistry, and Biology: The Example Of Silica

2002

We show to what extent molecular dynamics simulations (MD) can explore struc-tural and dynamic properties of atomic systems whereby the system under consideration is amorphous silica (SiO2). Two studies are presented: (i) a large scale simulation of the dynam-ics of a SiO2 melt and (ii) the investigation of free silica surfaces where a mixture of a classical MD and a Car-Parrinello molecular dynamics is used.

SCALING THEORY AND THE CLASSIFICATION OF PHASE TRANSITIONS

1992

The recent classification theory for phase transitions (R. Hilfer, Physica Scripta 44, 321 (1991)) and its relation with the foundations of statistical physics is reviewed. First it is outlined how Ehrenfests classification scheme can be generalized into a general thermodynamic classification theory for phase transitions. The classification theory implies scaling and multiscaling thereby eliminating the need to postulate the scaling hypothesis as a fourth law of thermodynamics. The new classification has also led to the discovery and distinction of nonequilibrium transitions within equilibrium statistical physics. Nonequilibrium phase transitions are distinguished from equilibrium transiti…

Dynamics of Polymer Chains Confined in Slit-Like Pores

1996

Monte Carlo simulations of an off-lattice bead spring model of polymer chains are presented, confining the chains between two repulsive parallel planes a distance D apart. Varying the chain length N from N = 16 to N = 128, we show that under good solvent conditions the chains behave like two-dimensional self-avoiding walks, their mean square gyration radius scales as (R g 2 ) N 2v with v = 3/4. The density profile across the slit is independent of N and maximal in the center of the slit. The dynamical properties of the chains are found to be in full agreement with the Rouse model with excluded volume in d = 2 dimensions, the relaxation times vary like τ N Z with z = 2v +1 = 5/2, the diffusi…

Emergent hydrodynamics in a strongly interacting dipolar spin ensemble.

2021

Conventional wisdom holds that macroscopic classical phenomena naturally emerge from microscopic quantum laws. However, despite this mantra, building direct connections between these two descriptions has remained an enduring scientific challenge. In particular, it is difficult to quantitatively predict the emergent "classical" properties of a system (e.g. diffusivity, viscosity, compressibility) from a generic microscopic quantum Hamiltonian. Here, we introduce a hybrid solid-state spin platform, where the underlying disordered, dipolar quantum Hamiltonian gives rise to the emergence of unconventional spin diffusion at nanometer length scales. In particular, the combination of positional di…

A numerical study of postshock oscillations in slowly moving shock waves

2003

Abstract Godunov-type methods and other shock capturing schemes can display pathological behavior in certain flow situations. This paper discusses the numerical anomaly associated to slowly moving shocks. We present a series of numerical experiments that illustrate the formation and propagation of this pathology, and allows us to establish some conclusions and question some previous conjectures for the source of the numerical noise. A simple diagnosis on an explicit Steger-Warming scheme shows that some intermediate states in the first time steps deviate from the true direction and contaminate the flow structure. A remedy is presented in the form of a new flux split method with an entropy i…

Spinodal decomposition in a binary polymer mixture: Dynamic self-consistent-field theory and Monte Carlo simulations

2001

We investigate how the dynamics of a single chain influences the kinetics of early stage phase separation in a symmetric binary polymer mixture. We consider quenches from the disordered phase into the region of spinodal instability. On a mean field level we approach this problem with two methods: a dynamical extension of the self consistent field theory for Gaussian chains, with the density variables evolving in time, and the method of the external potential dynamics where the effective external fields are propagated in time. Different wave vector dependencies of the kinetic coefficient are taken into account. These early stages of spinodal decomposition are also studied through Monte Carlo…

State functions of ideal gases

2004

Variation of extent of reaction in closed chemical equilibrium when changing the temperature at constant volume

2011

In this paper it is presented a thermodynamic analysis that aims to find the mathematical expression of the variation of extent of reaction with the infinitesimal variation in the temperature at constant volume of a chemical equilibrium mixture. The goal of this paper is to establish an alternative approach to avoid both the Le Chatelier's principle and the problems that emerge when trying to apply its qualitative statements. This attempt is based on the laws of thermodynamics.

New Development of Monte Carlo Techniques for Studying Bottle-brush Polymers

2011

Due to the complex characteristics of bottle-brush polymers, it became a challenge to develop an efficient algorithm for studying such macromolecules under various solvent conditions or some constraints in the space by using computer simulations. In the limit of a bottle-brush polymer with a rather stiff backbone (straight rigid backbone), we generalize the variant of the biased chain growth algorithm, the pruned-enriched Rosenbluth method, for simulating polymers with complex architecture, from star polymers to bottle-brush polymers, on the simple cubic lattice. With the high statistics of our Monte Carlo results, we check the theoretical predictions of side chain behavior and radial monom…