Search Results - "Kress, Joel D"

The Mechanism of CO2 Adsorption under Dry and Humid Conditions in Mesoporous Silica-Supported Amine Sorbents by Li, Kuijun, Kress, Joel D, Mebane, David S

“…The anomalous behavior of CO2 adsorption in anhydrous and humid conditions in silica-supported, polyethylenimine (PEI)-impregnated sorbents has been elucidated…”
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The Hydration Number of Li+ in Liquid Water by Rempe, Susan B, Pratt, Lawrence R, Hummer, Gerhard, Kress, Joel D, Martin, Richard L, Redondo, Antonio

“…The hydration of ions in water is not only fundamental to physical chemistry, but is also relevant to the current issue of selectivity of biological ion…”
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Unified Concept of Effective One Component Plasma for Hot Dense Plasmas by Clérouin, Jean, Arnault, Philippe, Ticknor, Christopher, Kress, Joel D, Collins, Lee A

“…Orbital-free molecular dynamics simulations are used to benchmark two popular models for hot dense plasmas: the one component plasma (OCP) and the Yukawa…”
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Mott Transition in a Metallic Liquid: Gutzwiller Molecular Dynamics Simulations by Chern, Gia-Wei, Barros, Kipton, Batista, Cristian D, Kress, Joel D, Kotliar, Gabriel

“…We present a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study…”
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Thermal Stability of a Eutectic Mixture of Bis(2,2‐dinitropropyl) Acetal and Formal: Part C. Kinetic Compensation Effect by Yang, Dali, Edgar, Alexander S., Torres, Joseph A., Adams, Jillian C., Kress, Joel D.

“…The aging behavior of a eutectic mixture of bis(2,2‐dinitropropyl) acetal and formal [called NP here] has been studied in various atmospheres [dry (air or…”
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Modeling Effects of Annealing on Coal Char Reactivity to O2 and CO2, Based on Preparation Conditions by Holland, Troy, Bhat, Sham, Marcy, Peter, Gattiker, James, Kress, Joel D, Fletcher, Thomas H

“…Oxy-fired coal combustion is a promising potential carbon capture technology. Predictive computational fluid dynamics (CFD) simulations are valuable tools in…”
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Transport, Zwitterions, and the Role of Water for CO2 Adsorption in Mesoporous Silica-Supported Amine Sorbents by Mebane, David S, Kress, Joel D, Storlie, Curtis B, Fauth, Daniel J, Gray, McMahan L, Li, Kuijun

“…The uptake of CO2 in highly loaded, silica-supported, polyethylenimine (PEI)-impregnated sorbents was investigated in a reaction-diffusion model of the CO2…”
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Determination of the headgroup-gold(111) potential surface for alkanethiol self-assembled monolayers by ab initio calculation by Beardmore, Keith M, Kress, Joel D, Grønbech-Jensen, Niels, Bishop, A.R

“…We present a realistic empirical potential function to model the head-group interaction for self-assembled monolayers (SAMs) of alkanethiols on Au(111). The…”
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Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometry Analysis of Eutectic Bis(2,2-dinitropropyl) Acetal/Formal Degradation Profile: Nontargeted Identification of Antioxidant Derivatives by Chen, Kitmin, Edgar, Alexander S., Jung, Julie, Kress, Joel D., Wong, Camille H., Yang, Dali

“…In the eutectic mixture of bis­(2,2-dinitropropyl) acetal (BDNPA) and bis­(2,2-dinitropropyl) formal (BDNPF), also known as nitroplasticizer (NP),…”
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Enhancement factor of nuclear reactions in partially ionized plasmas and asymmetric mixtures by Arnault, Philippe, Clérouin, Jean, Desbiens, Nicolas, White, Alexander, Ticknor, Christopher, Kress, Joel D., Collins, Lee A.

“…When hydrogen is mixed with heavy (high‐Z) elements, even as traces, such as iron in the sun, the plasma mixture transits from a weakly coupled state to the…”
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Molecular and solid-state properties of tris-(8-hydroxyquinolate)-aluminum by Martin, Richard L., Kress, Joel D., Campbell, I. H., Smith, D. L.

“…We use a hybrid density-functional-theory approach to calculate ground-state electronic properties and a time-dependent density-functional-theory approach to…”
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Effect of correlation on viscosity and diffusion in molecular-dynamics simulations by Meyer, Edmund R, Kress, Joel D, Collins, Lee A, Ticknor, Christopher

“…In the warm dense matter (WDM) regime, material properties like diffusion and viscosity can be obtained from lengthy quantum molecular dynamics simulations,…”
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Evidence for out-of-equilibrium states in warm dense matter probed by x-ray Thomson scattering by Clérouin, Jean, Robert, Grégory, Arnault, Philippe, Ticknor, Christopher, Kress, Joel D, Collins, Lee A

“…A recent and unexpected discrepancy between ab initio simulations and the interpretation of a laser shock experiment on aluminum, probed by x-ray Thomson…”
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Low-temperature oxidative degradation of PBX 9501 and its components determined via molecular weight analysis of the Poly[ester urethane] binder by Salazar, Michael R., Kress, Joel D., Lightfoot, J. Michael, Russell, Bobby G., Rodin, Wayne A., Woods, Lorelei

“…The results of following the oxidative degradation of a plastic-bonded explosive (PBX 9501) are reported. Into over 1100 sealed containers were placed samples…”
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Combining Kohn-Sham and orbital-free density-functional theory for Hugoniot calculations to extreme pressures by Sheppard, Daniel, Kress, Joel D, Crockett, Scott, Collins, Lee A, Desjarlais, Michael P

“…The shock Hugoniot for lithium 6 deuteride ((6)LiD) was calculated via first principles using Kohn-Sham density-functional theory molecular dynamics (KSMD) for…”
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Behavior of the coupling parameter under isochoric heating in a high-Z plasma by Clérouin, Jean, Robert, Gregory, Arnault, Philippe, Kress, Joel D, Collins, Lee A

“…The ion-ion coupling parameter Γ is estimated for tungsten along the ρ=40 g/cm(3) isochore corresponding to twice the normal density with temperatures ranging…”
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New insight: Nitrosation of n-phenyl-β-naphthylamine in the early stage of nitroplasticizer aging by Chen, Kitmin, Kress, Joel D., Yang, Dali

“…•Direct scavenging of nitrous acid (HONO) provides new insight on the mechanism of an arylamine antioxidant, n-phenyl-β-naphthylamine (PBNA).•As a preceding…”
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Sequential Design of Experiments to Maximize Learning from Carbon Capture Pilot Plant Testing by Soepyan, Frits Byron, Anderson-Cook, Christine M., Morgan, Joshua C., Tong, Charles H., Bhattacharyya, Debangsu, Omell, Benjamin P., Matuszewski, Michael S., Sham Bhat, K., Zamarripa, Miguel A., Eslick, John C., Kress, Joel D., Gattiker, James R., Russell, Christopher S., Ng, Brenda, Ou, Jeremy C., Miller, David C.

“…Pilot plant test campaigns can be expensive and time-consuming. Therefore, it is of interest to maximize the amount of learning and the efficiency of the test…”
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Water adsorption and dissociation on BeO(0 0 1) and (1 0 0) surfaces by Gomez, Maria A., Pratt, Lawrence R., Kress, Joel D., Asthagiri, D.

“…Plateaus in water adsorption isotherms on hydroxylated BeO surfaces suggest significant differences between the hydroxylated (1 0 0) and (0 0 1) surface…”
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Transport properties and equation of state for HCNO mixtures in and beyond the warm dense matter regime by Ticknor, Christopher, Collins, Lee A, Kress, Joel D

“…We present simulations of a four-component mixture of HCNO with orbital free molecular dynamics (OFMD). These simulations were conducted for 5-200 eV with…”
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