Concept

Table of thermodynamic equations

Publications associées (97)

Dynamic density functional theory versus kinetic theory of simple fluids

By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as their hydrodynamic behavior. We focus on the evolution of the ...

2010

Efficient stochastic thermostatting of path integral molecular dynamics

Michele Ceriotti, Michele Parrinello

The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of condensed phase systems at the expense of introducing an additional set of high frequency normal modes ...

American Institute of Physics2010

Phase transitions in full counting statistics for periodic pumping

Dmitri Ivanov

We discuss the problem of full counting statistics for periodic pumping. The probability generating function is usually defined on a circle of the "physical" values of the counting parameter, with its periodicity corresponding to charge quantization. The e ...

2010

First-principles characterization of the structure and electronic structure of alpha-S and Rh-S chalcogenides

Nicola Marzari

We have used first-principles calculations to study the structural, electronic, and thermodynamic properties of the three known forms of Rh-S chalcogenides: Rh(2)S(3), Rh(3)S(4), and Rh(17)S(15). Only the first of these materials of interest for catalysis ...

2009

Thermodynamic Analysis of Biodegradation Pathways

Vassily Hatzimanikatis, Stacey Deleria Finley

Microorganisms provide a wealth of bio-degradative potential in the reduction and elimination of xenobiotic compounds in the environment. One useful metric to evaluate potential biodegradation pathways is thermodynamic feasibility. However, experimental da ...

2009

Highly frustrated magnetic clusters: The kagome on a sphere

Frédéric Mila, Ioannis Rousochatzakis

We present a detailed study of the low-energy excitations of two existing finite-size realizations of the planar kagome Heisenberg antiferromagnet on the sphere: the cuboctahedron and the icosidodecahedron. After highlighting a number of special spectral f ...

2008

The conformational flexibility of the carboxy terminal residues 105-114 is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor

Ursula Röthlisberger, Hilal Lashuel, Michele Cascella, Magdalena Zweckstetter, Hajer Ouertatani-Sakouhi, Farah El Turk

Macrophage migration inhibitory factor (MIF) is a multifunctional protein and a major mediator of innate immunity. Although X-ray crystallography revealed that MIF exists as a homotrimer, its oligomerization state in vivo and the factors governing its olig ...

American Chemical Society2008

Quantum and Thermal Transitions Out of the Supersolid Phase of a 2D Quantum Antiferromagnet

Frédéric Mila, Nicolas Laflorencie

We investigate the thermodynamic properties of a field-induced supersolid phase in a 2D quantum antiferromagnet model. Using quantum Monte Carlo simulations, a very rich phase diagram is mapped out in the temperature—magnetic-field plane, with an extended ...

2007

Quo vadis thermodynamics and the city: a critical review of applications of thermodynamic methods to urban systems

Jean-Louis Scartezzini, Darren Robinson, Nataliya Filchakova

Cities are complex dynamic entities. From a thermodynamic perspective, they represent open systems, constantly importing and exporting energy and matter across their boundaries; the output invariably being less ordered due to irreversible internal processe ...

2007

Investigation of nucleation and crystal growth kinetics of nickel manganese oxalates

Jacques Lemaître

The nucleation andthe crystal growth rates of mixed nickel manganese oxalates have been determined from the changes of the ionic concentration of the solution and the crystal size distribution during the precipitation process within a supersaturation range ...

2005

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