Publications by Jeremy Samuel Arey

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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 ...

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 ...

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 ...

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, ...

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 ...

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 ...

Hydrocarbon mass transfers to the atmosphere and water column drive the early weathering of oil spills and also control the chemical exposures of many coastal wildlife species. However, in the field, mass transfer rates of individual hydrocarbons to air an ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Methyl tertiary hexyl ether (MtHxE) and methyl tertiary octyl ether (MtOcE) are currently being developed as replacement oxygenates for methyl tertiary butyl ether (MtBE) in gasoline. As was the case with MtBE, the introduction of these ethers into fuel su ...

Jeremy Samuel Arey

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Predicting Partitioning and Diffusion Properties of Nonpolar Chemicals in Biotic Media and Passive Sampler Phases by GC x GC

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

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

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

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

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

Disentangling oil weathering using GCxGC. 2. Mass transfer calculations

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

Robust algorithm for aligning two-dimensional chromatograms

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

Stacking and spreading interaction in N-heteroaromatic systems

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

Simulating gas-liquid-water partitioning and fluid properties of petroleum under pressure: Implications for deep-sea blowouts

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

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

On the Nature of Interactions of Radicals with Polar Molecules

Methyl tertiary hexyl ether and methyl tertiary octyl ether as gasoline oxygenates : Assessing risks from atmospheric dispersion and deposition

Methyl tertiary hexyl ether and methyl tertiary octyl ether as gasoline oxygenates: Anticipating widespread risks to community water supply wells

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

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