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Calculation of bulk properties of liquids and of solvent effects

English title Calculation of bulk properties of liquids and of solvent effects
Applicant Huber Hanspeter
Number 103322
Funding scheme Project funding
Research institution Physikalische Chemie Departement Chemie Universität Basel
Institution of higher education University of Basel - BS
Main discipline Physical Chemistry
Start/End 01.04.2004 - 31.03.2006
Approved amount 137'039.00
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Keywords (13)

COMPUTATIONAL CHEMISTRY; LIQUIDS; BULK PROPERTIES; SOLVENT EFFECTS; CALCULATIONS; SOLUBILITY; simulations; quantum chemistry; intermolecular interaction; liquid; supercritical; carbon dioxide; relaxation time

Lay Summary (English)

Lay summary
The different parts of this project have in common that properties influids or clusters are studied by a microscopical approach combiningsimulations with quantum chemistry. Bulk properties of fluid carbondioxide and the properties of its “precursors” dimers and trimers arestudied by several methods. A new method to study solubilities at lowconcentrations will be developed.In more detail, the following investigations are planned:- The carbon dioxide dimer equilibrium and life time will be studied byseveral methods and on different levels of approximation to get a reliablepicture what accuracy can be reached. Knowledge of the equilibriumconstant allows the astronomers to calculate a monomer/dimer profile inthe carbon dioxide atmospheres of planets like Mars or Venus.- The carbon dioxide trimer allows to check the additivity of pairinteractions and hence the inaccuracy which has to be expected in thecorresponding simulations of fluid carbon dioxide. A discrepancy betweenexperimental and calculated structure will hopefully be resolved.- With new ab initio potentials for carbon dioxide one gets reasonableaccurate bulk properties. Such a calibrated model can be applied to moreinteresting problems like solubility and reactions.- We will introduce a new method for the calculation of solubilities.Preliminary calculations will be devoted to water, but finallysolubilities will be calculated ab initio for molecules in carbon dioxideusing the above characterised potential.- The relaxation time of water in the lipid bilayer will be calculated byextracting clusters in a time sequence from trajectories of thesimulation. The clusters will be used to calculate quantum chemically abinitio the electric field gradients and hence the quadrupole coupling.
Direct link to Lay Summary Last update: 21.02.2013

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Associated projects

Number Title Start Funding scheme
66530 Berechnung von Flüssigkeitseigenschaften und Eigenschaften von Molekülen und Reaktionen in Lösungen 01.04.2002 Project funding