Person
Jeremy Samuel Arey
This person is no longer with EPFL
Related publications (61)
Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations
A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...
ROYAL SOC CHEMISTRY2020Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations
Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo
Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...
AMER CHEMICAL SOC2019Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water
Jeremy Samuel Arey, Daniela Trogolo
The stabilities and speciation of the halamines in water are difficult to characterize experimentally. We provide theoretical estimates of aqueous standard free energies of formation for inorganic chloramines, bromamines, and bromochloramines, based on hig ...
Amer Chemical Soc2017Formation and reactivity of inorganic and organic chloramines and bromamines during oxidative water treatment
Urs von Gunten, Jeremy Samuel Arey, Daniela Trogolo, Michèle Bernadette Heeb
The formation and further reactions of halamines during oxidative water treatment can be relevant for water quality. In this study, we investigated the formation and reactivity of several inorganic and organic halamines (monochloramine, N-chloromethylamine ...
Elsevier2017Predicting Partitioning and Diffusion Properties of Nonpolar Chemicals in Biotic Media and Passive Sampler Phases by GC x GC
Jeremy Samuel Arey, Deedar Nabi
The chemical parameters needed to explain and predict bioavailability, biodynamics, and baseline toxicity are not readily available for most nonpolar chemicals detected in the environment. Here, we demonstrate that comprehensive two-dimensional gas chromat ...
Amer Chemical Soc2017Elevated Concentrations of 4-Bromobiphenyl and 1,3,5-Tribromobenzene Found in Deep Water of Lake Geneva Based on GCxGC-ENCI-TOFMS and GCxGC-mu ECD
Jeremy Samuel Arey, Saer Samanipour, Petros Dimitriou Christidis, Deedar Nabi
We quantified the concentrations of two little-studied brominated pollutants, 1,3,5-tribromobenzene (TBB) and 4-bromobiphenyl (4BBP), in the deep water column and sediments of Lake Geneva. We found aqueous concentrations of 625 +/- 68 pg L-1 for TBB and 66 ...
Amer Chemical Soc2017Immediate Ecotoxicological Effects of Short-Lived Oil Spills on Marine Biota
Marine environments are frequently exposed to oil spills as a result of transportation, oil drilling or fuel usage. Whereas large oil spills and their effects have been widely documented, more common and recurrent small spills typically escape attention. T ...
Nature Publishing Group2016Correction: Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation
Jeremy Samuel Arey, Daniela Trogolo
Correction for 'Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation' by Daniela Trogolo et al., Phys. Chem. Chem. Phys., 2015, 17, 3584–3598. ...
Royal Soc Chemistry2016Simulating gas-liquid-water partitioning and fluid properties of petroleum under pressure: Implications for deep-sea blowouts
Jeremy Samuel Arey, Jonas Gros
With the expansion of offshore petroleum extraction, validated models are needed to simulate the behaviors of petroleum compounds released in deep (>100 m) waters. We present a thermodynamic model of the densities, viscosities, and gas-liquid-water partiti ...
Amer Chemical Soc2016Simulating the aqueous dissolution of petroleum emitted into the Gulf of Mexico during the 2010 Deepwater Horizon disaster
Jeremy Samuel Arey, Jonas Gros
What are the processes that entrapped more than 100 000 tons of emitted petroleum compounds in the deep waters of the Gulf of Mexico during the 2010 Deepwater Horizon disaster? We developed a thermodynamic model of the gas-liquid-water partitioning, densit ...
2016