Search results for "Statistical physics"
showing 10 items of 1402 documents
The phase diagram of a single polymer chain: New insights from a new simulation method
2006
We present simulation results for the phase behavior of a single chain for a flexible lattice polymer model using the Wang-Landau sampling idea. Applying this new algorithm to the problem of the homopolymer collapse allows us to investigate not only the high temperature coil–globule transition but also an ensuing crystallization at lower temperature. Performing a finite size scaling analysis on the two transitions, we show that they coincide for our model in the thermodynamic limit corresponding to a direct collapse of the random coil into the crystal without intermediate coil–globule transition. As a consequence, also the many chain phase diagram of this model can be predicted to consist o…
Monte Carlo simulations of polymer dynamics: Recent advances
1997
A brief review is given of applications of Monte Carlo simulations to study the dynamical properties of coarse-grained models of polymer melts, emphasizing the crossover from the Rouse model toward reptation, and the glass transition. The extent to which Monte Carlo algorithms can mimic the actual chain dynamics is critically examined, and the need for the use of coarse-grained rather than fully atomistic models for such simulations is explained. It is shown that various lattice and continuum models yield qualitatively similar results, and the behavior agrees with the findings of corresponding molecular dynamics simulations and experiments, where available. It is argued that these simulatio…
Monte Carlo simulation of polymeric materials: Recent progress
1993
Monte Carlo simulations are presented, dealing with phase diagrams of block copolymer melts and polymer blends, including the unmixing kinetics of the latter systems. The theoretical background is briefly reviewed: Ginzburg-type criteria reveal that in mixtures of long flexible polymers a “crossover” occurs from mean-field behavior (as described by Flory-Huggins theory) to nonclassical Ising-type behavior, and spinodal curves can be unusually sharp. This crossover is demonstrated by large scale simulations of the bond fluctuation model, and it is also shown that for symmetric mixtures the critical temperature scales with chain length as Tc α N. The prefactor in this relation is distinctly s…
Structures of stiff macromolecules of finite chain length near the coil-globule transition: A Monte Carlo simulation
2000
Using a coarse-grained model of a semiflexible macromolecule, the equilibrium shapes of the chain have been studied varying both the temperature and the chain stiffness. We have applied Monte Carlo techniques using the bond fluctuation model for a chain length of N = 80 effective monomers, and two different types of interactions: a potential depending on the angle between successive bonds along the chain to control the chain stiffness, and an attractive interaction between non-bonded effective monomers to model variable solvent quality. In a diagram of states where chain stiffness and inverse temperature and used as variables, we find regions where the chain exists as coil, as spherical glo…
Extended GT-STAF information indices based on Markov approximation models
2013
Abstract A series of novel information theory-based molecular parameters derived from the insight of a molecular structure as a chemical communication system were recently presented and usefully employed in QSAR/QSPRs (J. Comp. Chem, 2013, 34, 259; SAR and QSAR in Environ. Res. 2013, 24). This approach permitted the application of Shannon’s source and channel coding entropic measures to a chemical information source comprised of molecular ‘fragments’, using the zero-order Markov approximation model (atom-based approach). This report covers the theoretical aspects of the extensions of this approach to higher-order models, introducing the first, second and generalized-order Markov approximati…
Necessary and Sufficient Conditions for an Extended Noncontextuality in a Broad Class of Quantum Mechanical Systems
2015
The notion of (non)contextuality pertains to sets of properties measured one subset (context) at a time. We extend this notion to include so-called inconsistently connected systems, in which the measurements of a given property in different contexts may have different distributions, due to contextual biases in experimental design or physical interactions (signaling): a system of measurements has a maximally noncontextual description if they can be imposed a joint distribution on in which the measurements of any one property in different contexts are equal to each other with the maximal probability allowed by their different distributions. We derive necessary and sufficient conditions for th…
Generalized Geometric Quantum Speed Limits
2016
The attempt to gain a theoretical understanding of the concept of time in quantum mechanics has triggered significant progress towards the search for faster and more efficient quantum technologies. One of such advances consists in the interpretation of the time-energy uncertainty relations as lower bounds for the minimal evolution time between two distinguishable states of a quantum system, also known as quantum speed limits. We investigate how the non uniqueness of a bona fide measure of distinguishability defined on the quantum state space affects the quantum speed limits and can be exploited in order to derive improved bounds. Specifically, we establish an infinite family of quantum spee…
Local softening of information geometric indicators of chaos in statistical modeling in the presence of quantum-like considerations
2013
In a previous paper (C. Cafaro et al., 2012), we compared an uncorrelated 3D Gaussian statistical model to an uncorrelated 2D Gaussian statistical model obtained from the former model by introducing a constraint that resembles the quantum mechanical canonical minimum uncertainty relation. Analysis was completed by way of the information geometry and the entropic dynamics of each system. This analysis revealed that the chaoticity of the 2D Gaussian statistical model, quantified by means of the Information Geometric Entropy (IGE), is softened or weakened with respect to the chaoticity of the 3D Gaussian statistical model due to the accessibility of more information. In this companion work, we…
Fluctuation theorems for non-Markovian quantum processes
2013
Exploiting previous results on Markovian dynamics and fluctuation theorems, we study the consequences of memory effects on single realizations of nonequilibrium processes within an open system approach. The entropy production along single trajectories for forward and backward processes is obtained with the help of a recently proposed classical-like non-Markovian stochastic unravelling, which is demonstrated to lead to a correction of the standard entropic fluctuation theorem. This correction is interpreted as resulting from the interplay between the information extracted from the system through measurements and the flow of information from the environment to the open system: Due to memory e…
Continuous variable tangle, monogamy inequality, and entanglement sharing in Gaussian states of continuous variable systems
2004
For continuous-variable systems, we introduce a measure of entanglement, the continuous variable tangle ({\em contangle}), with the purpose of quantifying the distributed (shared) entanglement in multimode, multipartite Gaussian states. This is achieved by a proper convex roof extension of the squared logarithmic negativity. We prove that the contangle satisfies the Coffman-Kundu-Wootters monogamy inequality in all three--mode Gaussian states, and in all fully symmetric $N$--mode Gaussian states, for arbitrary $N$. For three--mode pure states we prove that the residual entanglement is a genuine tripartite entanglement monotone under Gaussian local operations and classical communication. We …