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Related publications (13)

Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory

Water activity and related thermodynamic properties are calculated for several aqueous solutions using equilibrium molecular dynamics in conjunction with the recent extension of the Kirkwood-Buff (KB) theory for closed systems. The general applicability of ...

AMER CHEMICAL SOC2019

Fast real time and quantitative gas analysis method for the investigation of the CO2 reduction reaction mechanism

Andreas Züttel, Emanuele Moioli, Wen Luo, Robin Tobias Andreas Mutschler

We present a new fast real time and quantitative gas analysis method by means of mass spectrometry (MS), which has approximately an order of magnitude faster sampling rate in comparison with a traditional gas chromatography. The method is presented and dis ...

AMER INST PHYSICS2018

On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53

Berend Smit

When adsorbing guest molecules, the porous metal-organic framework MIL-53(Cr) may vary its cell parameters drastically while retaining its crystallinity. A first approach to the thermodynamic analysis of this "framework breathing" consists of comparing the ...

2013

Mechanisms and critical properties in drying shrinkage of soils: experimental and numerical parametric studies

Lyesse Laloui, Hervé Péron

Mechanisms of free-shrinkage strains of desiccating deformable initially saturated soils are studied. The role of the surface evaporation rate, surface tension and viscosity of pore fluid, and soil compressibility and permeability is investigated in experi ...

National Research Council Canada2013

Dimerization of Dendrimeric Lanthanide Complexes: Thermodynamic, Thermal, and Liquid-Crystalline Properties

Kurt Schenk, Thomas Binderup Jensen

A series of 10 different mesomorphic semidendrimeric tridentate ligands L5-L14 grafted with terminal cyanobiphenyl groups have been synthesized. Upon reaction with Ln(NO3)(3) (Ln = trivalent lanthanide), the central 2,6-bis(N-ethylbenzimidazol-2-yl)pyridin ...

2010

Perspective for Extended Group-Contribution Methods for the Prediction of Activity Coefficients Accounting for Sterical Effects. Linking UNIFAC and the Group Vector Space Method

Martin Grasemann

Group contribution methods for the calculation of an activity coefficient such as UNIFAC (universal factorial activity coefficient) currently do not take into account sterical effects. Consequently one of the major deficiencies of such methods is their ina ...

2008

Magnetite: Raman study of the high-pressure and low-temperature effects

Giorgio Margaritondo, László Forró, Helmuth Berger

We report the results of a low-temperature (300 K-15 K) high-pressure (up to 22 GPa) Raman study of the Verwey transition in magnetite (Fe3O4). We use additional Raman modes observed below the Verwey transition to determine how the transition temperature c ...

2005

Determination of hydrogen concentration in ionic liquids and the effect (or lack of) on rates of hydrogenation

Paul Joseph Dyson, Gabor Laurenczy

The solubility of hydrogen and the corresponding Henry coefficients for 11 ionic liquids have been determined in situ at 100 atm H-2 pressure and are much lower than expected; attempts to correlate the solubility of hydrogen in the ionic liquids with the r ...

2003

Intake fraction for multimedia pollutants: A tool for life cycle analysis and comparative risk assessment

We employ the intake fraction (iF) as an effective tool for expressing the source-to-intake relationship for pollutant emissions in life cycle analysis (LCA) or comparative risk assessment. Intake fraction is the fraction of chemical mass emitted into the ...

Wiley-Blackwell2002

Competition between crystallization and glassification for particles with short-ranged attraction. Possible applications to protein crystallization

Giuseppe Foffi, Francesco Sciortino

We discuss the phase behaviour of spherical hard-core particles, with an attractive potential, as described by a hard-core Yukawa model. The ratio of the range of the attraction to the diameter of the particles is an important control parameter of the prob ...

2002

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