A5012686741- Atmospheric chemistry and aerosols
- Atmospheric Ozone and Climate
- nanoparticles nucleation surface interactions
- Covalent Organic Framework Applications
- Membrane Separation and Gas Transport
- Metal-Organic Frameworks: Synthesis and Applications
- Oil Spill Detection and Mitigation
- Ionic liquids properties and applications
- Material Dynamics and Properties
- Atmospheric aerosols and clouds
- X-ray Diffraction in Crystallography
- Marine and coastal ecosystems
- Atmospheric and Environmental Gas Dynamics
- Crystallization and Solubility Studies
- Nanopore and Nanochannel Transport Studies
- Carbon Nanotubes in Composites
- Arctic and Antarctic ice dynamics
- Chemical Thermodynamics and Molecular Structure
- Graphene research and applications
- Membrane Separation Technologies
- Advanced Battery Materials and Technologies
- Quantum, superfluid, helium dynamics
- Advanced Sensor and Energy Harvesting Materials
- Advancements in Battery Materials
- Surfactants and Colloidal Systems
University of Florida
2016-2018
Ames Research Center
2018
Gainesville Obstetrics & Gynecology
2018
Louisiana State University
2011-2016
Pennsylvania State University
2016
University of Minnesota
2014-2015
The pore size distribution (PSD) is one of the most important properties when characterizing and designing materials for gas storage separation applications. Experimentally, current standards determining microscopic PSD using indirect molecular adsorption methods such as nonlocal density functional theory (NLDFT) N2 isotherms at 77 K. Because from NLDFT an method, validation can be a nontrivial task amorphous microporous materials. This especially crucial since this method known to produce...
Methyl or <italic>t</italic>-butyl substituted spirobifluorenes greatly enhance PIM permeability.
The structure and transport properties of electrolyte solutions 1,2-dimethoxyethane (DME) having salts Li+ with bis(trifluoromethanesulfonyl)imide ([TFSI]-) or Na+ [TFSI]- are investigated polarizable molecular dynamics experiments. Polarizable force fields for DME were developed based on quantum chemistry calculations, ab initio simulations, thermodynamic liquid-state properties. Simulation results density, viscosity, self-diffusion coefficient, conductivity the electrolytes all agree well...
The adsorption of gas-phase naphthalene and ozone on atmospheric air/ice interfaces was investigated using classical molecular dynamics (MD) simulations potential mean force (PMF) calculations. Naphthalene exhibit a strong preference to be adsorbed at the interface, rather than being dissolved into bulk quasi-liquid layer (QLL) or incorporated ice crystals. When interface is coated with increasing concentrations molecules, QLL becomes thinner surface enhanced. Furthermore, tends adsorb top...
Oil spills in the deep-sea environment such as 2010 Deep Water Horizon oil spill Gulf of Mexico release vast quantities crude into sea-surface environment. Various investigators have discussed marine transport and fate different environmental compartments (air, water, sediment, biota). The atmosphere these previous investigations has been limited to only evaporation, a volatility dependent pathway. In this work, we studied aerosolization matter via bursting bubbles they occur during...
The adsorption of gas-phase naphthalene and ozone molecules onto air/ice interfaces coated with different surfactant species (1-octanol, 1-hexadecanol, or 1-octanal) was investigated using classical molecular dynamics (MD) simulations. Naphthalene exhibit a strong preference to be adsorbed at the surfactant-coated interfaces, as opposed either being dissolved into bulk quasi-liquid layer (QLL) incorporated ice crystals. QLL becomes thinner when interface is molecules. both enhanced compared...
Green leaf volatiles (GLVs) are oxygenated hydrocarbons that emitted by plants, especially under stress conditions such as mechanical damage and local weather changes. GLVs can react with photochemically-generated oxidants (e.g., OH radicals) in atmospheric water drops, contribute to the formation of secondary organic aerosols (SOAs). Here we investigated adsorption a gas phase GLV, 2-methyl-3-buten-2-ol (MBO) radicals on air/water interfaces using classical molecular dynamics (MD)...
Potential of mean force (PMF) calculations and molecular dynamics (MD) simulations were performed to investigate the properties oil n-alkanes [i.e., n-pentadecane (C15), n-icosane (C20) n-triacontane (C30)], as well several surfactant species standard anionic sodium dodecyl sulfate (SDS), three model dispersants similar Tween Span present in Corexit 9500A] at air/salt water interfaces. This study was motivated by 2010 Deepwater Horizon (DWH) spill, our simulation results show that, from...
Ionic-functionalized microporous materials are attractive for energy-efficient gas adsorption and separation processes have shown promising results in mixtures at pressure ranges compositions that relevant industrial applications. In this work, we studied the influence of different counterions (Li+, Na+, K+, Rb+, Mg2+) on porosity, carbon dioxide (CO2) adsorption, selectivity ionic-functionalized PIM-1 (IonomIMs), a polymer belonging to class linear amorphous polymers known as intrinsic...
The adsorption of gas-phase phenanthrene on atmospheric water and ice films was investigated in a flow-tube reactor with view to understanding the processing semi-volatile organic compounds by fog snow. Air-water (ice) interface partition constants were obtained measuring mass uptake vapor thin varying thickness. Adsorption enthalpies entropies from temperature dependence interfacial constants. surface is predominant mechanism for small film thickness or at low temperature. resembles that...
Three developments are presented that significantly expand the applicability of dissipative particle dynamics (DPD) simulations for symmetric and non-symmetric mixtures, where former contain particles with equal repulsive parameter self-interactions but a different cross-interactions, latter parameters also self-interactions. Monte Carlo molecular unary phases covering wide range densities single-bead DPD point to deficiencies Groot Warren equation state (GW-EOS) [J. Chem. Phys. 107, 4423...
Methyl salicylate (MeSA) is a green leaf volatile (GLV) compound that emitted in significant amounts by plants, especially when they are under stress conditions. GLVs can then undergo chemical reactions with atmospheric oxidants, yielding compounds contribute to the formation of secondary organic aerosols (SOAs). We investigated adsorption MeSA on air/water interfaces at 298 K using thermodynamic integration (TI), potential mean force (PMF) calculations, and classical molecular dynamics (MD)...
In this study, we present an atomistic simulation study of several physicochemical properties polyamide (PA) membranes formed from interfacial polymerization or a molecular-layer-by-layer (mLbL) on silicon wafer. These are composed meta-phenylenediamine (MPD) and benzene-1,3,5-tricarboxylic acid chloride (TMC) for potential reverse osmosis (RO) applications. The mLbL membrane generation procedure the force field models were validated, by comparison with available experimental data, hydrated...
Classical molecular dynamics (MD) were performed to investigate the growth of ice from supercooled aqueous solutions benzene, naphthalene, or phenanthrene. The main objective this study is explore fate those aromatic molecules after freezing solutions, i.e., if these become trapped inside lattice they are displaced QLL interface with air. Ice phenanthrene result in formation quasi-liquid layers (QLLs) at air/ice that thicker than observed when pure water freezes. Naphthalene and during...
Molecular dynamic simulations of systems single-walled carbon nanotubes (CNTs) in liquid crystalline solvents were performed, order to investigate the effect molecular structure and phase crystal (LC) on interactions between CNTs. Three different LC molecules (5CB, 8CB 5CF) considered our study. Our results with 5CB suggest that increasing chain length hydrophobic part molecule by three atoms is insufficient decrease tendency for CNTs aggregate LCs. Additionally, varying also aggregation...
Green leaf volatiles (GLVs) are a family of oxygenated hydrocarbons emitted in large quantities by plants, especially those under mechanical stress or damage. GLVs can significantly contribute to the formation secondary organic aerosols (SOAs) reacting with oxidants atmospheric water droplets (fog, mist, and rain). Here we investigated properties four GLVs, 2-methyl-3-buten-2-ol (MBO), methyl salicylate (MeSA), cis-3-hexen-1-ol (HxO), cis-3-hexenylacetate (HxAc) air/water systems at 298 K...
We report laboratory aerosolization experiments and classical molecular dynamics (MD) simulations, with the objective of investigating individual effects two Corexit surfactants Span 80 (nonionic) dioctyl sodium sulfosuccinate (DOSS, ionic), on oil spill matter to atmosphere. Our simulation results show that 80, DOSS, alkanes n-pentadecane (C15) n-triacontane (C30) exhibit deep free energy minima at air/seawater interface. C15 C30 deeper interface when is present, as compared situation DOSS...