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Jeremy Samuel Arey

Cette personne n’est plus à l’EPFL

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Publications associées (45)

First day of an oil spill on the open sea: Early mass transfers of hydrocarbons to air and water

Jeremy Samuel Arey, Jonas Gros, Deedar Nabi

During the first hours after release of petroleum at sea, crude oil hydrocarbons partition rapidly into air and water. However limited information is available about very early evaporation and dissolution processes. We report on the composition of the oil ...

Amer Chemical Soc2014

Resolving biodegradation patterns of persistent saturated hydrocarbons in weathered oil samples from the Deepwater Horizon disaster

Jeremy Samuel Arey, Jonas Gros

Biodegradation plays a major role in the natural attenuation of oil spills. However, limited information is available about biodegradation of different saturated hydrocarbon classes in surface environments, despite that oils are composed mostly of saturate ...

Amer Chemical Soc2014

Quantum chemical estimation of oxidation potentials of environmental organic contaminants in aqueous systems

Jeremy Samuel Arey, Peter Rudolf Tentscher, Jennifer Guerard

Amer Chemical Soc2014

Mapping environmental partitioning properties of nonpolar complex mixtures by use of GCxGC

Jeremy Samuel Arey, Jonas Gros, Deedar Nabi, Petros Dimitriou Christidis

Comprehensive two-dimensional gas chromatography (GC × GC) is effective for separating and quantifying nonpolar organic chemicals in complex mixtures. Here we present a model to estimate 11 environmental partitioning properties for nonpolar analytes based ...

Amer Chemical Soc2014

Critical Evaluation of Implicit Solvent Models for Predicting Aqueous Oxidation Potentials of Neutral Organic Compounds

Jeremy Samuel Arey, Jennifer Guerard

Quantum chemical implicit solvent models are used widely to estimate aqueous redox potentials. We compared the accuracy of several popular implicit solvent models (SM8, SMD, C-PCM, IEF-PCM, and COSMO-RS) for the prediction of aqueous single electron oxidat ...

Amer Chemical Soc2013

Role of environment in the catalysis of the MutY DNA repair enzyme

Ursula Röthlisberger, Jeremy Samuel Arey, Elizabeth Claire Brunk

Amer Chemical Soc2013

Aqueous Oxidation of Sulfonamide Antibiotics: Aromatic Nucleophilic Substitution of an Aniline Radical Cation

Jeremy Samuel Arey, Peter Rudolf Tentscher

Sulfonamide antibiotics are an important class of organic micropollutants in the aquatic environment. For several, sulfur dioxide extrusion products have been previously reported upon photochemical or dark oxidation. Using quantum chemical modeling calcula ...

2013

Reactivity of BrCl, Br2, BrOCl, Br2O and HOBr toward dimethenamid in solutions of bromide + aqueous free chlorine

Jeremy Samuel Arey, Peter Rudolf Tentscher

HOBr, formed via oxidation of bromide by free available chlorine (FAC), is frequently assumed to be the sole species responsible for generating brominated disinfection byproducts (DBPs). Our studies reveal that BrCl, Br-2, BrOCl, and Br2O can also serve as ...

Amer Chemical Soc2013

Oxidation of sulfonamide antibiotics: Aromatic nucleophilic substitution of an aniline radical cation

Jeremy Samuel Arey, Peter Rudolf Tentscher

Amer Chemical Soc2013

On the Nature of Interactions of Radicals with Polar Molecules

Jeremy Samuel Arey, Peter Rudolf Tentscher

Solvated radicals play an important role in many areas of chemistry, but to date, the nature of their interactions with polar solvent molecules lacks chemical interpretation. We present a computational quantum chemical analysis of the binding motives of bi ...

American Chemical Society2013

Binding in radical-solvent binary complexes: Benchmark energies and performance of approximate methods

Jeremy Samuel Arey, Peter Rudolf Tentscher

2013

Composition and fate of gas and oil released to the water column during the Deepwater Horizon oil spill

Jeremy Samuel Arey

Quantitative information regarding the endmember composition of the gas and oil that flowed from the Macondo well during the Deepwater Horizon oil spill is essential for determining the oil flow rate, total oil volume released, and trajectories and fates o ...

Natl Acad Sciences2012

Role of Environment for Catalysis of the DNA Repair Enzyme MutY

Ursula Röthlisberger, Jeremy Samuel Arey, Elizabeth Claire Brunk

Control of the N-glycosylase reaction by the DNA repair enzyme, MutY, entails the organization of solvent molecules. Classical molecular dynamics and QM/MM simulations were used to investigate the solvent and environment effects contributing to catalysis. ...

2012

Robust algorithm for aligning two-dimensional chromatograms

Jeremy Samuel Arey, Jonas Gros, Deedar Nabi, Petros Dimitriou Christidis, Rebecca Rutler

Comprehensive, two-dimensional gas chromatography (GC x GC) chromatogram's typically exhibit run-to-run retention time variability. Chromatogram alignment is often a desirable step prior to further analysis of the data, for example, in studies of environme ...

Amer Chemical Soc2012

Molecular and isotopic analysis of motor oil from a biodiesel-driven vehicle

Jeremy Samuel Arey

Biodiesel, a mixture of fatty acid methyl esters (FAMEs), is increasingly recognized as a renewable fuel. While some environmental impacts of biodiesel usage have been investigated, accumulation of organic compounds in motor oil, which can subsequently lea ...

American Chemical Society2010

Stacking and spreading interaction in N-heteroaromatic systems

Jeremy Samuel Arey, Brijesh Kumar Mishra

π−π interactions in heteroaromatic systems are ubiquitous in biological systems. In the present study, stabilization energies of stacked and hydrogen-bonded dimers of N-heteroaromatic systems (pyridine, pyrazine, sym-triazine, and sym-tetrazine) have been ...

American Chemical Society2010

Hydrogen bonding described using dispersion-corrected density functional theory

Ursula Röthlisberger, I-Chun Lin, Jeremy Samuel Arey

In recent works, dispersion-corrected atom-centered potentials (DCACPs) were developed as a method to account for long-range dispersion forces between molecules in density functional theory calculations within the generalized gradient approximation (GGA). ...

2009

Accurate DFT descriptions for weak interactions of molecules containing sulfur

Ursula Röthlisberger, I-Chun Lin, Jeremy Samuel Arey

Dispersion corrected atom centered potentials (DCACPs) have been shown to significantly improve the density functional theory (DFT) description of weak interactions. In this work, we have calibrated a DCACP for sulfur in combination with the widely used Ge ...

2009

Determination of biodiesel blending percentages using natural abundance radiocarbon analysis: Testing the accuracy of retail biodiesel blends

Jeremy Samuel Arey

Blends of biodiesel and petrodiesel are being used increasingly worldwide. Due to several factors, inaccurate blending of these two mixtures can occur. To test the accuracy of biodiesel blending, we developed and validated a radiocarbon-based method and th ...

2008

Disentangling oil weathering at a marine seep using GC×GC: Broad metabolic specificity accompanies subsurface petroleum biodegradation

Jeremy Samuel Arey

Natural seeps contribute nearly half of the oil entering the coastal ocean. However, environmental fate studies generally monitor fewer than 5% of these petroleum compounds. Hence, the rates and relevance of physical, chemical, and biological weathering pr ...

2008

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