Concept

Helmholtz free energy

Related publications (232)

Polymer-theory insights into biomolecular systems

Boosted by the technological advances in experimental techniques, cellular biology is nowadays facing the need for quantitative approaches in order to rationalize the huge amount of collected data. A particularly succesfull theoretical framework is provide ...

EPFL2015

Statistical-thermodynamics modelling of the built environment in relation to urban ecology

Jean-Louis Scartezzini, Nahid Mohajeri Pour Rayeni

Various aspects of the built environment have important effects on ecology. Providing suitable metrics for the built forms so as to quantify and model their internal relations and external ecological footprints, however, remains a challenge. Here we provid ...

Elsevier2015

Locally Refinable Parametric Snakes

Michaël Unser, Daniel Andreas Schmitter, Anaïs Laure Marie-Thérèse Badoual

Shape segmentation is an active field of research in biomedical imaging. In this context, we present a new parameterization of a snake that is locally refinable. We introduce the possibility of locally increasing the approximation power of the parametric m ...

IEEE2015

Predicting aqueous speciation of environmentally relevant halogen oxidants: chloramines, bromamines, and bromochloramines

Jeremy Samuel Arey, Daniela Trogolo

Chloramines, bromamines, and bromochloramines are halogen-containing oxidants that arise from the reaction between ammonia and hypohalous acids during the disinfection of drinking and wastewaters. Although involved in the formation of toxic disinfection by ...

2015

Capture and Release of CO2 in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Aqueous,monoethanolamine (MEA) solution is commonly used for post-combustion carbon capture via chemical absorption. Extensive research has been carried out to characterize both uptake and release of carbon dioxide (CO2), with the aim of improving process ...

Amer Chemical Soc2015

Substituent effects on the relative rates and free energies of ortho-lithiation reactions: families of fluorobenzenes as the substrates

2-, 3- and 4-substituted fluorobenzenes and 5-substituted 1,3-difluorobenzenes were metalated with sec-butyllithium (LIS) and with lithium 2,2,6,6-tetramethylpiperidide (LiTMP) under irreversible conditions in order to determine the rates of reaction relat ...

Arkat Usa Inc2015

Assessment of phase-field-crystal concepts using long-time molecular dynamics

William Curtin, Kristopher Learion Baker

The ability of the phase-field-crystal (PFC) model to quantitatively predict atomistic defect structures in crystalline solids is addressed. First, general aspects of the PFC model are discussed within the context of obtaining quantitative results in solid ...

American Physical Society2015

The catalyzed hydrogen sorption mechanism in alkali alanates

Philippe Mauron, Shunsuke Kato, Elsa Callini

The hydrogen sorption pathways of alkali alanates were analyzed and a mechanism for the catalytic hydrogen sorption was developed. Gibbs free energy values of selected intermediate steps were calculated based on experimentally determined thermodynamic data ...

Royal Society of Chemistry2015

From Hydrophobic to Hydrophilic: The Structure and Density of the Hexadecane Droplet/Alkanol/Water Interface

Sylvie Roke, Yixing Chen, Kailash Chandra Jena

The molecular structure of the hexadecane droplet/alkanol/water interface has been investigated using vibrational sum frequency scattering and second harmonic scattering. This combination of methods allows us to investigate the interfacial alkyl chain conf ...

American Chemical Society2015

Controlling Factors in the Rates of Oxidation of Anilines and Phenols by Triplet Methylene Blue in Aqueous Solution

Jeremy Samuel Arey, Jennifer Guerard

Anilines and phenols are structurally similar compound classes that both are susceptible to oxidation by excited state triplet sensitizers but undergo oxidation by different mechanisms. To gain an understanding of the factors that control the rate of oxida ...

American Chemical Society2015

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