Publications by Jeremy Samuel Arey

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Jeremy Samuel Arey, Daniel David Sadowsky

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 CHEMISTRY2020

Gas-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 SOC2019

Predicting 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 Soc2017

Formation and reactivity of inorganic and organic chloramines and bromamines during oxidative water treatment

Jeremy Samuel Arey, Urs von Gunten, Michèle Bernadette Heeb, Daniela Trogolo

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 ...

Elsevier2017

Equilibria 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 Soc2017

Elevated 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, Deedar Nabi, Petros Dimitriou Christidis, Saer Samanipour

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 Soc2017

Aqueous Equilibrium Constants Of Formation For Bromamines, Chloramines, And Bromochloramines: Quantum Chemistry Estimates

Jeremy Samuel Arey, Urs von Gunten, Daniela Trogolo

Royal Soc Chemistry2016

Computational Chemistry Investigation Of The Bromide-Catalyzed Formation Of Ndma From N,N-Dimethylsulfamide During Ozonation

Jeremy Samuel Arey, Brijesh Kumar Mishra, Urs von Gunten, Michèle Bernadette Heeb, Daniela Trogolo

Royal Soc Chemistry2016

Correction: 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 Chemistry2016

Impacts of Polar Changes on the UV-induced Mineralization of Terrigenous Dissolved Organic Matter

Jeremy Samuel Arey

Local climates in the Northern and Southern Hemisphere are influenced by Arctic Amplification and by interactions of the Antarctic ozone hole with climate change, respectively. Polar changes may affect hydroclimatic conditions in temperate regions, for exa ...

Amer Chemical Soc2016

Simulating 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 Soc2016

Development of prediction models for the reactivity of organic compounds with ozone in aqueous solution by quantum chemical calculations: Role of delocalized and localized molecular orbitals

Jeremy Samuel Arey, Urs von Gunten, Saskia Gisela Zimmermann-Steffens, Minju Lee, Kathrin Fenner

Second-order rate constants (k(O3)) for the reaction of ozone with micropollutants are essential parameters for the assessment of micropollutant elimination efficiency during ozonation in water and wastewater treatment. Prediction models for k(O3) were dev ...

Amer Chemical Soc2015

Molecular mechanism of NDMA formation from N,N-dimethylsulfamide during ozonation: Quantum chemical insights into a bromide-catalyzed pathway

Jeremy Samuel Arey, Brijesh Kumar Mishra, Urs von Gunten, Michèle Bernadette Heeb, Daniela Trogolo

During ozonation of drinking water, the fungicide metabolite NN-dimethyIsulfamide (DMS) can be transformed into a highly toxic product, N-nitrosodimethylamine (NDMA). We used quantum chemical computations and stopped-flow experiments to evaluate a chemical ...

Amer Chemical Soc2015

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Jeremy Samuel Arey, Peter Rudolf Tentscher, Marianne Seijo, Jennifer Guerard

First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...

Royal Soc Chemistry2015

GCxGC Quantification of Priority and Emerging Nonpolar Halogenated Micropollutants in All Types of Wastewater Matrices: Analysis Methodology, Chemical Occurrence, and Partitioning

Jimmy Westphale, Jeremy Samuel Arey, Jonas Gros, Alex Bonvin, Petros Dimitriou Christidis, Rebecca Rutler, Saer Samanipour, Juliane Hollender

We report the development and validation of a method to detect and quantify diverse nonpolar halogenated micropollutants in wastewater treatment plant (WWTP) influent, effluent, primary sludge, and secondary sludge matrices (including both the liquid and p ...

Amer Chemical Soc2015

Analyte quantification with Comprehensive Two-Dimensional Gas Chromatography: Assessment of methods for baseline correction, peak delineation, and matrix effect elimination for real samples

Jeremy Samuel Arey, Jonas Gros, Auréline Grange, Petros Dimitriou Christidis, Saer Samanipour

Comprehensive two-dimensional gas chromatography (GC x GC) is used widely to separate and measure organic chemicals in complex mixtures. However, approaches to quantify analytes in real, complex samples have not been critically assessed. We quantified 7 PA ...

Elsevier2015

Texas A&M Oilspill Calculator (TAMOC): Modeling Suite for Subsea Spills

Jeremy Samuel Arey, Jonas Gros

2015

Exploring the aqueous vertical ionization of organic molecules by molecular simulation and liquid microjet photoelectron spectroscopy

Jeremy Samuel Arey, Peter Rudolf Tentscher, Jennifer Guerard

To study the influence of aqueous solvent on the electronic energy levels of dissolved organic molecules, we conducted liquid microjet photoelectron spectroscopy (PES) measurements of the aqueous vertical ionization energies (VIEaq) of aniline (7.49 eV), v ...

Amer Chemical Soc2015

Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: Halogen oxidants stabilized by electron correlation

Jeremy Samuel Arey, Daniela Trogolo

Chloramines, bromamines, and bromochloramines are halogen-containing oxidants that arise from the reaction of hypohalous acids with ammonia in water. Although relevant to both water disinfection chemistry and biochemistry, these molecules are difficult to ...

Royal Soc Chemistry2015

Spatial extent and ecotoxicological risk assessment of a micropollutant-contaminated wastewater plume in Lake Geneva

Florence Bonvin, Jeremy Samuel Arey, Tamar Kohn, Auréline Grange, Lorenzo Martelletti, Rebecca Rutler, Yosef Akhtman

In this study, the spatial extent of a wastewater-influenced water mass originating from a wastewater treatment plant outlet in Vidy Bay (Lake Geneva) was monitored by two manned submersibles from June to August 2011. The main goal was to assess whether mi ...

Springer Verlag2014