Concept

Enthalpie standard de formation

Publications associées (58)

Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

Atom vacancies are intrinsic defects of carbon nanotubes. Using a zigzag nanotube as reference, this paper focuses on the comparison of calculations performed within density functional theory and a number of classical force fields widely used for carbon sy ...

Amer Chemical Soc2015

Chlorination of Iodide-Containing Waters in the Presence of CuO: Formation of Periodate

Urs von Gunten

It has been shown previously that the disproportionation of halogen-containing oxidants (e.g., HOCl, HOBr, and ClO2) is enhanced by a CuO-catalyzed process. In this study, the transformation of iodine during chlorination in the presence of CuO was investig ...

Amer Chemical Soc2014

The metastable HCl center dot 6H(2)O phase - IR spectroscopy, phase transitions and kinetic/thermodynamic properties in the range 170-205 K

Michel Rossi, Simone Chiesa

In this laboratory study a multidiagnostic experimental approach including Fourier transform infrared (FTIR) absorption of 1 to 2 mu m thick polycrystalline ice films, residual gas mass spectrometry (MS) and total pressure measurement were employed. Both a ...

Copernicus Gesellschaft Mbh2013

Fe-containing Hydrates and their Fate during Cement Hydration

Belay Zeleke Dilnesa

Thermodynamic modeling is a versatile tool for predicting the chemical composition cement during the hydration of cement. The quality of the thermodynamic modeling depends directly on the quality and completeness of thermodynamic database used. One of the ...

EPFL2012

Online elemental analysis of process gases with ICP-OES: A case study on waste wood combustion

Christian Ludwig, Marco Wellinger

A mobile sampling and measurement system for the analysis of gaseous and liquid samples in the field was developed. An inductively coupled plasma optical emission spectrometer (ICP-OES), which is built into a van, was used as detector. The analytical syste ...

Elsevier2012

Extent-based incremental identification of reaction systems using concentration and calorimetric measurements

Dominique Bonvin, Julien Léo Billeter, Sriniketh Srinivasan, Nirav Pravinbhai Bhatt

Extent-based Incremental Model Identification (IMI) uses the concept of extent of reaction and the integral method of parameter estimation to identify reaction kinetics from transient concentration measurements. This study proposes to incorporate calorimet ...

Elsevier2012

Ion Selectivity of Crown Ethers Investigated by UV and IR Spectroscopy in a Cold Ion Trap

Thomas Rizzo, Yoshiya Inokuchi

Electronic and vibrational spectra of benzo-15-crown-5 (B15C5) and benzo-18-crown-6 (B18C6) complexes with alkali metal ions, M+•B15C5 and M+•B18C6 (M = Li, Na, K, Rb and Cs), are measured using UV photodissociation (UVPD) and IR-UV double resonance spectr ...

American Chemical Society2012

In situ time-resolved DXAFS study of Rh nanoparticle formation mechanism in ethylene glycol at elevated temperature

Ning Yan

A combination of in situ time-resolved DXAFS and ICP-MS techniques reveals that the formation process of Rh nanoparticles (NPs) from rhodium trichloride trihydrate (RhCl3 center dot 3H(2)O) in ethylene glycol with polyvinylpyrrolidone (PVP) at elevated tem ...

2012

Modeling W-V and W-Ta Alloys for Fusion Applications: Phase Stability, Short-Range Order and Point Defect Properties

Nadine Baluc

We have performed density-functional theory (DFT) calculations of phase stability, formation energies of radiation defects in tungsten-based binaries W-Ta and W-V. These alloys are candidate for DEMO divertor applications because of their high melting poin ...

Materials Research Society2011

Intrinsic defect complexes in CdTe and ZnTe

Alexandra Sarabando de Carvalho

Radiation defects in CdTe and ZnTe are modeled from first principles. The most important intrinsic defects resulting from cation evaporation or displacement are cation vacancies and tellurium anti-sites, electrically active defects characterized by a low f ...

2011

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