Publications associées à Branched Alkanes Have Contrasting Stabilities

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

Homogenization results for the generator of multiscale Langevin dynamics in weighted Sobolev spaces

Andrea Zanoni

We study the homogenization of the Poisson equation with a reaction term and of the eigenvalue problem associated to the generator of multiscale Langevin dynamics. Our analysis extends the theory of two-scale convergence to the case of weighted Sobolev spa ...

OXFORD UNIV PRESS2023

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

An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

The CO2 electroreduction reaction (CO2RR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although polycrystalline Cu surfaces have ...

AMER CHEMICAL SOC2019

Catalytic Upgrading of Biomass-Derived Carboxylic Acids to Fuels and Chemicals

Jher Hau Yeap

Our reliance on fossil fuels, which is unsustainable due to dwindling reserves, has led to various environmental issues. Lignocellulosic biomass could serve as a renewable source of carbon and energy for the production of fuels and chemicals. While several ...

EPFL2019

On the Exact Gevrey Order of Formal Puiseux Series Solutions to the Third Painleve Equation

Andrey Vasilyev

In this paper, we study the third Painleve equation with parameters gamma = 0, alpha delta not equal 0. The Puiseux series formally satisfying this equation (after a certain change of variables) asymptotically approximate of Gevrey order one solutions to t ...

2019

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

Nitrogen, Phosphorus, and Sulfur Co-Doped Hollow Carbon Shell as Superior Metal-Free Catalyst for Selective Oxidation of Aromatic Alkanes

Li Peng, Shuliang Yang

Metal-free heteroatom-doped carbocatalysts with a high surface area are desirable for catalytic reactions. In this study, we found an efficient strategy to prepare nitrogen, phosphorus, and sulfur co-doped hollow carbon shells (denote as NPS-HCS) with a su ...

Wiley-VCH Verlag GmbH2016

Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111)

Oliviero Andreussi

Hydrocarbon chains are important intermediates in various aqueous-phase surface processes, such as CO2 electroreduction, aqueous Fischer-Tropsch synthesis, and aqueous phase reforming of biomass-derived molecules. Further, the interaction between water and ...

American Institute of Physics2016

A leap of faith in the realm of the possible

Caroline Dionne

The architectural projects and building operations conducted over the past three decades by Patrick Bouchain and his collaborators challenge a series of assumptions regarding architecture’s authorship, its purpose and usage. Examined in light of Paul Ricoe ...

2016

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

Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme

Anne-Clémence Corminboeuf, Matthew Wodrich

Detailed knowledge of hydrocarbon radical thermochemistry is critical for understanding diverse chemical phenomena, ranging from combustion processes to organic reaction mechanisms. Unfortunately, experimental thermochemical data for many radical species t ...

2012

Overcoming systematic DFT errors for hydrocarbon reaction energies

Anne-Clémence Corminboeuf, Matthew Wodrich

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

Laure Aeschimann, Peter Vettiger, Terunobu Akiyama, 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

Cyclization and Cycloaddition Reactions of Cyclopropyl Carbonyls and Imines

Jérôme Waser, Filippo De Simone

Activated cyclopropanes, such as vinyl and carbonyl cyclopropanes, are useful building blocks in organic chemistry due to their exceptional reactivity. This review focuses on the use of cyclopropyl carbonyls and imines in cyclization and cycloaddition reac ...

Georg Thieme Verlag2009

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

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

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

Biodegradation and environmental behavior of biodiesel mixtures in the sea: An initial study

Jeremy Samuel Arey

Biodiesel, a mixture of fatty acid methyl esters (FAMEs) derived from animal fats or vegetable oils, is rapidly moving towards the mainstream as an alternative source of energy. However, the behavior of biodiesel, or blends of biodiesel with fossil diesel, ...

Elsevier2007

Complexes of a transition metal with 2,2-bipyridine ligands substituted by at least one ammonium alkyl radical, process for their fabrication and their use as redox mediator

Michael Graetzel, Shaik Mohammed Zakeeruddin

Complex of general formula I in which R1, R2 and R3, which may be identical or different, represent separately a linear or branched alkyl radical of 1 to 5 carbon atoms, or, together with the nitrogen atom to which they are attached, a heterocyclic ...

(Asulab S.A., Switz.).1994