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The Bases of Chemical Thermodynamics, Volume 2

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A partition-free approach to transient and steady-state charge currents

We construct a non-equilibrium steady state and calculate the corresponding current for a mesoscopic Fermi system in the partition-free setting. To this end we study a small sample coupled to a finite number of semi-infinite leads. Initially, the whole sys ...

2010

A theoretical study of disorder and decomposition in multinary nitrides hard coatings materials

Björn Alling

The development of multinary nitrides materials has revolutionised the hard coatings industry over the last 20 years. Especially important materials systems in this matter have been TiAlN and CrAlN which shows higher hardness, better oxidation resistance a ...

EPFL2009

Modeling of amino acid nanofiltration by irreversible thermodynamics

Starting from the classical Kedem-Katchalsky model for filtration through membranes, we derive an equation to compute the permeate flux and the rejection of diprotic amino acid compounds. We discuss the influence of the pH, the viscosity and the feed conce ...

2009

Granular Thermodynamics

Pedro Miguel Nunes Pereira de Almeida Reis

We present experimental evidence for a strong analogy between quasi‐2D uniform non‐equilibrium steady states (NESS) of excited granular materials and equilibrium thermodynamics. Under isochoric conditions we find that the structure of granular NESS, as mea ...

AIP2009

Ground state properties of large atoms and quantum dots

Rico Rueedi

We investigate the ground state properties of large atoms and quantum dots described by a d-dimensional N-body Hamiltonian of confinement ZV. In atoms, d = 3 and V is the Coulomb interaction; in dots, d = 2 and V is phenomenologically determined. We expres ...

EPFL2009

Interface free energy or surface tension: definition and basic properties.

Charles Pfister

Interface free energy is the contribution to the free energy of a system due to the presence of an interface separating two coexisting phases at equilibrium. It is also called interfacial free energy or surface tension. The content of the paper is 1) the d ...

arXiv:0911.5232 (2009)2009

On the parameterization of rigid base and basepair models of DNA from molecular dynamics simulations

John Maddocks, Leesa Maree Heffler

A method is described to extract a complete set of sequence-dependent material parameters for rigid base and basepair models of DNA in solution from atomistic molecular dynamics simulations. The method is properly consistent with equilibrium statistical me ...

2009

Spectrum of Exponentially Weighted Covariance Matrices

Olivier Lévêque, Satish Babu Korada

The spectrum of exponentially weighted covariance matrices is studied here. We first give a formal way of obtaining the spectrum using annealed approximation frequently used in Statistical Mechanics. Using the method developed by Bai and Silverstein we obt ...

2008

A Monte Carlo Study of Weak Polyampholytes: Stiffness and Primary Structure Influences on Titration Curves and Chain Conformations

Marianne Seijo, Serge Stoll

The conformation and titrn. curves of weak polyampholytes are examd. using Monte Carlo simulations with screened Coulomb potentials in the Grand Canonical ensemble. Two different types of monomers are considered. Depending on the soln. pH, monomers A are w ...

2007

Introductory Thermodynamics

Pierre Infelta

The fundamental aspects of classical thermodynamics are presented in a simple compact way. The equations derived are illustrated by numerous (111) examples, often direct application of the relations just obtained. The (four) laws of thermodynamics are pres ...

Overseas Press India Private Limited2006