Development of resource-friendly quantum algorithms remains highly desirable for noisy intermediate-scale computing. Based on the variational eigensolver (VQE) with unitary coupled cluster ansatz, we demonstrate that partitioning Hilbert space made possible by point group symmetry molecular systems greatly reduces number operators confining search within a subspace. In addition, found instead i...

A method is presented for developing sediment quality guidelines (SQG) for narcotic chemicals in general and polycyclic aromatic hydrocarbons (PAHs) in particular. The guidelines can be applied to any individual or mixture of narcotic chemicals including PAHs using only the chemical’s octanol/water partition coefficient. They are derived using the final chronic values for type I narcotics devel...

To address the high salinity of flow-back water during hydraulic fracturing, we have studied the equilibrium partitioning of NaCl and water between the bulk phase and clay pores. In shale rocks, such a partitioning can occur between fractures with a bulk-like phase and clay pores. We use an advanced Grand Canonical Monte Carlo (GCMC) technique based on fractional exchanges of dissolved ions and...

During simulation-type biodegradation tests, volatile chemicals will continuously partition between water phase and headspace. This study addressed how (1) this partitioning affects test results and (2) can be accounted for by combining equilibrium partition and dynamic biodegradation models. An aqueous mixture of 9 (semi)volatile chemicals was first generated using passive dosing and then dilu...

Abstract. Secondary organic aerosol (SOA) from diesel fuel is known to be significantly sourced the atmospheric oxidation of aliphatic hydrocarbons. In this study, formation linear alkane SOA was predicted using Unified Partitioning Aerosol Phase Reaction (UNIPAR) model that simulated multiphase reactions model, oxygenated products photooxidation alkanes a nearly explicit gas kinetic mechanism....

This paper reviews current knowledge of biogeochemical cycles of pollutant organic chemicals in aquatic ecosystems with a focus on coastal ecosystems. There is a bias toward discussing chemical and geochemical aspects of biogeochemical cycles and an emphasis on hydrophobic organic compounds such as polynuclear aromatic hydrocarbons, polychlorinated biphenyls, and chlorinated organic compounds u...

We present a computational study of barnase unfolding during import into mitochondria through a model translocon. In contrast to thermal (or chemical) unfolding, the major intermediates of co-translocational unfolding are mainly mediated by non-native interactions accompanying the protein configurations induced by pulling forces. These energy contributions, combined with backbone topological co...

Organic aerosol emitted from cooking is a major concern for indoor air quality. During the House Observations of Microbial and Environmental Chemistry (HOMEChem) campaign, we simulated cooking, cleaning occupancy activities in realistic residential setting measured resulting gas- particle-phase emissions using High-Resolution Time-of-Flight Chemical Ionization Mass Spectrometer with Filter Inle...