Statistical mechanics based modeling of solute atmospheres around material defects: voids and cracks and the role of image stresses

2020 ◽  
Author(s):  
Hamed Haftbaradaran
Keyword(s):  
Statistical Mechanics ◽  
Material Defects

scholarly journals Role of Chaos for the Validity of Statistical Mechanics Laws: Diffusion and Conduction

2007 ◽  
pp. 123-149 ◽  
Author(s):  
Massimo Cencini ◽  
Fabio Cecconi ◽  
Massimo Falcioni ◽  
Angelo Vulpiani
Keyword(s):  
Statistical Mechanics

scholarly journals About the role of chaos and coarse graining in statistical mechanics

2015 ◽  
Vol 418 ◽  
pp. 94-104 ◽  
Author(s):  
G. Falasco ◽  
G. Saggiorato ◽  
A. Vulpiani
Keyword(s):  
Statistical Mechanics ◽  
Coarse Graining

Time in Thermodynamics

2011 ◽  
Author(s):  
Jill North
Keyword(s):  
Statistical Mechanics ◽  
Boundary Conditions ◽  
Equilibrium States ◽  
Temporal Asymmetry ◽  
Heat Flows ◽  
Foundations Of Statistical Mechanics ◽  
Open Questions ◽  
Closed Systems ◽  
The Many

It is often claimed, or hoped, that some temporal asymmetries are explained by the thermodynamic asymmetry in time. Thermodynamics, the macroscopic physics of pressure, temperature, volume, and so on, describes many temporally asymmetric processes. Heat flows spontaneously from hot objects to cold objects (in closed systems), never the reverse. More generally, systems spontaneously move from non-equilibrium states to equilibrium states, never the reverse. Delving into the foundations of statistical mechanics, this chapter reviews the many open questions in that field as they relate to temporal asymmetry. Taking a stand on many of them, it tackles questions about the nature of probabilities, the role of boundary conditions, and even the nature and scope of statistical mechanics.

scholarly journals THE HATSOPOULOS–GYFTOPOULOS RESOLUTION OF THE SCHRÖDINGER–PARK PARADOX ABOUT THE CONCEPT OF "STATE" IN QUANTUM STATISTICAL MECHANICS

2006 ◽  
Vol 21 (37) ◽  
pp. 2799-2811 ◽  
Author(s):  
GIAN PAOLO BERETTA
Keyword(s):  
Information Theory ◽  
Quantum Theory ◽  
Statistical Mechanics ◽  
Quantum Statistical Mechanics ◽  
Quantum Information Theory ◽  
Individual State ◽  
Fundamental Difficulty ◽  
Quantum Statistical ◽  
Theory Interpretation

A seldom recognized fundamental difficulty undermines the concept of individual "state" in the present formulations of quantum statistical mechanics (and in its quantum information theory interpretation as well). The difficulty is an unavoidable consequence of an almost forgotten corollary proved by Schrödinger in 1936 and perused by Park, Am. J. Phys.36, 211 (1968). To resolve it, we must either reject as unsound the concept of state, or else undertake a serious reformulation of quantum theory and the role of statistics. We restate the difficulty and discuss a possible resolution proposed in 1976 by Hatsopoulos and Gyftopoulos, Found. Phys.6, 15; 127; 439; 561 (1976).

scholarly journals Assessing the role of migration as trade-facilitator using the statistical mechanics of cooperative systems

2016 ◽  
Vol 2 (1) ◽  
Author(s):  
Adriano Barra ◽  
Andrea Galluzzi ◽  
Daniele Tantari ◽  
Elena Agliari ◽  
Francisco Requena-Silvente
Keyword(s):  
Statistical Mechanics ◽  
Cooperative Systems

scholarly journals Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition

2011 ◽  
Vol 45 (1) ◽  
pp. 1-25 ◽  
Author(s):  
Jeff Wereszczynski ◽  
J. Andrew McCammon
Keyword(s):  
Molecular Dynamics ◽  
Statistical Mechanics ◽  
Configurational Entropy ◽  
Md Simulations ◽  
Potential Of Mean Force ◽  
Biomolecular Recognition ◽  
Molecular Rearrangement ◽  
Biochemical Processes ◽  
Potential Interactions

AbstractMolecular recognition plays a central role in biochemical processes. Although well studied, understanding the mechanisms of recognition is inherently difficult due to the range of potential interactions, the molecular rearrangement associated with binding, and the time and length scales involved. Computational methods have the potential for not only complementing experiments that have been performed, but also in guiding future ones through their predictive abilities. In this review, we discuss how molecular dynamics (MD) simulations may be used in advancing our understanding of the thermodynamics that drive biomolecular recognition. We begin with a brief review of the statistical mechanics that form a basis for these methods. This is followed by a description of some of the most commonly used methods: thermodynamic pathways employing alchemical transformations and potential of mean force calculations, along with end-point calculations for free energy differences, and harmonic and quasi-harmonic analysis for entropic calculations. Finally, a few of the fundamental findings that have resulted from these methods are discussed, such as the role of configurational entropy and solvent in intermolecular interactions, along with selected results of the model system T4 lysozyme to illustrate potential and current limitations of these methods.

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