Publications associées à Pentane

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

Royal Soc Chemistry2023

Plant wax and carbon isotope response to heat and drought in the conifer Juniperus monosperma

Charlotte Grossiord

Plant waxes, including n-alkanes, are commonly used for a wide range of paleo-applications. Several common traits of n-alkanes that are used as paleo-proxies include chain length distribution and average chain length (ACL), as well as plant wax carbon and ...

2021

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Berend Smit

In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C-6 olefin isomers, resulting from the use of different porous materials as cataly ...

American Chemical Society2017

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Bronsted Acid Sites in Zeolites

Berend Smit

Experimental' measurements of the rate coefficient (k(app)) and apparent enthalpies and entropies of activation (Delta H-app arid Delta S-app) for alkane cracking catalyzed by acidic zeolites can be used to characterize the effects of zeolite structure and ...

American Chemical Society2015

Modern computational approaches for quantifying inter- and intramolecular interactions

Jérôme Florian Gonthier

This thesis introduces modern computational approaches for quantifying and analyzing both intra- and intermolecular interactions. An original formalism to quantify intramolecular interactions ab initio is first introduced. Inspired from intermolecular Symm ...

EPFL2013

Branched Alkanes Have Contrasting Stabilities

Matthew Wodrich, Anne-Clémence Corminboeuf, Jérôme Florian Gonthier

Bond separation reactions of highly branched alkanes are used to assess (de)stabilizing interactions associated with various 1,3-nonbonded substituent patterns. While n- and singly methylated alkanes show positive bond separation energies (BSEs), which inc ...

American Chemical Society2010

Overcoming systematic DFT errors for hydrocarbon reaction energies

Matthew Wodrich, Anne-Clémence Corminboeuf

Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...

Springer-Verlag2010

Sub-ppm detection of vapors using piezoresistive microcantilever array sensors

Terunobu Akiyama, Peter Vettiger, Laure Aeschimann, Christoph Gerber

The performance of microfabricated piezoresistive cantilever array sensors has been evaluated using various vapors of volatile organic compounds including alkanes with different chain length from 5 (n-pentane) to 14 (n-tetradecane). We demonstrate that pie ...

2009

Relative Basicities of ortho-, meta-, and para-Substituted Aryllithiums

The relative basicities of aryllithiums bearing methoxy, chlorine, fluorine, trifluoromethyl and trifluoromethoxy substituents at the ortho, meta, and para positions have been assessed. To this end, two aryllithiums of comparable basicity were equilibrated ...

2009

Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes

Matthew Wodrich, Daniel Filipe Dos Santos Alves Jana, Anne-Clémence Corminboeuf

Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...

2008