Search Results - "Rimsza, Jessica M"

Crack propagation in silica from reactive classical molecular dynamics simulations by Rimsza, Jessica M., Jones, Reese E., Criscenti, Louise J.

“…Mechanistic insight into the process of crack growth can be obtained through molecular dynamics (MD) simulations. In this investigation of fracture…”
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NOx Adsorption and Optical Detection in Rare Earth Metal-Organic Frameworks by Sava Gallis, Dorina F, Vogel, Dayton J, Vincent, Grace A, Rimsza, Jessica M, Nenoff, Tina M

“…Acid gases (e.g., NOx and SOx), commonly found in complex chemical and petrochemical streams, require material development for their selective adsorption and…”
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Atomistic computer simulations of water interactions and dissolution of inorganic glasses by Du, Jincheng, Rimsza, Jessica M.

“…Computer simulations at the atomistic scale play an increasing important role in understanding the structure features, and the structure–property relationships…”
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The effect of differential mineral shrinkage on crack formation and network geometry by Trageser, Jeremy E., Mitchell, Chven A., Jones, Reese E., Matteo, Edward N., Rimsza, Jessica M., Pyrak-Nolte, Laura J.

“…Rock, concrete, and other engineered materials are often composed of several minerals that change volumetrically in response to variations in the moisture…”
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Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals by Sorte, Eric G., Rimsza, Jessica M., Alam, Todd M.

“…Magnesium oxide (MgO) can convert to different magnesium-containing compounds depending on exposure and environmental conditions. Many MgO-based phases contain…”
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Impact of Vertex Functionalization on Flexibility of Porous Organic Cages by Rimsza, Jessica M., Duwal, Sakun, Root, Harrison D.

“…Efficient carbon capture requires engineered porous systems that selectively capture CO2 and have low energy regeneration pathways. Porous liquids (PLs),…”
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Design Elements for Enhanced Hydrogen Isotope Separations in Barely Porous Organic Cages by Vogel, Dayton J, Nenoff, Tina M, Rimsza, Jessica M

“…Barely porous organic cages (POCs) successfully separate hydrogen isotopes (H2/D2) at temperatures below 100 K. Identifying the mechanisms that control the…”
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Design Principles Guiding Solvent Size Selection in ZIF-Based Type 3 Porous Liquids for Permanent Porosity by Hurlock, Matthew J., Christian, Matthew S., Rimsza, Jessica M., Nenoff, Tina M.

“…Porous liquids (PLs), which are solvent-based systems that contain permanent porosity due to the incorporation of a solid porous host, are of significant…”
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Hydration and Hydroxylation of MgO in Solution: NMR Identification of Proton-Containing Intermediate Phases by Rimsza, Jessica M, Sorte, Eric G, Alam, Todd M

“…Magnesium oxide (MgO)-engineered barriers used in subsurface applications will be exposed to high concentration brine environments and may form stable…”
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Stability Evaluation of Candidate Precursors for Chemical Vapor Deposition of Hafnium Diboride (HfB2) by Rimsza, Jessica M, Chackerian, Samuel C. B, Boyle, Timothy J, Hernandez-Sanchez, Bernadette A

“…Alternative candidate precursors to [Hf­(BH4)4] for low-temperature chemical vapor deposition of hafnium diboride (HfB2) films were identified using density…”
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Porous Liquids: Computational Design for Targeted Gas Adsorption by Rimsza, Jessica M, Nenoff, Tina M

“…In this Perspective, we present the unique gas adsorption capabilities of porous liquids (PLs) and the value of complex computational methods in the design of…”
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Inelastic relaxation processes in amorphous sodium silicates by Rimsza, Jessica M., Jones, Reese E.

“…During fracture amorphous oxides exhibit irreversible processes, including inelastic and nonrecoverable relaxation effects in the process zone surrounding the…”
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Prediction of Reactive Nitrous Acid Formation in Rare‐Earth MOFs via ab initio Molecular Dynamics by Vogel, Dayton J., Rimsza, Jessica M., Nenoff, Tina M.

“…Reactive gas formation in pores of metal–organic frameworks (MOFs) is a known mechanism of framework destruction; understanding those mechanisms for future…”
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Tuned Hydrogen Bonding in Rare-Earth Metal–Organic Frameworks for Design of Optical and Electronic Properties: An Exemplar Study of Y–2,5-Dihydroxyterephthalic Acid by Vogel, Dayton J, Nenoff, Tina M, Rimsza, Jessica M

“…Organic linkers in metal–organic framework (MOF) materials exhibit differences in hydrogen bonding (H-bonding), which can alter the geometric, electronic, and…”
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Temperature and Pressure Dependence of Salt–Brine Dihedral Angles in the Subsurface by Rimsza, Jessica M, Kuhlman, Kristopher L

“…Elevated temperature and pressure in the earth’s subsurface alters the permeability of salt formations, due to changing properties of the salt–brine interface…”
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The Lanthanide Contraction Is a Variable by Cramer, Roger E, Rimsza, Jessica M, Boyle, Timothy J

“…Upon examination of the bond distances of the recently reported series of [Ln­(SST)3(THF)2] [Ln = lanthanides, SST = tris­(trimethylsilyl)­siloxide…”
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Inelastic relaxation in silica via reactive molecular dynamics by Rimsza, Jessica M., Grutzik, Scott J., Jones, Reese E.

“…Silica glass exhibits rate‐dependent and irreversible processes during deformation and failure, resulting in inelastic effects. To explore this phenomena,…”
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Effect of Linker Structure and Functionalization on Secondary Gas Formation in Metal–Organic Frameworks by Christian, Matthew S., Nenoff, Tina M., Rimsza, Jessica M.

“…Rare-earth terephthalic acid (BDC)-based metal–organic frameworks (MOFs) are promising candidate materials for acid gas separation and adsorption from flue gas…”
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Discovery of Complex Binding and Reaction Mechanisms from Ternary Gases in Rare Earth Metal–Organic Frameworks by Christian, Matthew S., Nenoff, Tina M., Rimsza, Jessica M.

“…Understanding the selectivity of metal–organic frameworks (MOFs) to complex acid gas streams will enable their use in industrial applications. Herein, ab…”
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Surface Energies and Structure of Salt–Brine Interfaces by Rimsza, Jessica M, Kuhlman, Kristopher L

“…Permeability of salt formations is controlled by the equilibrium between the salt–brine and salt–salt interfaces described by the dihedral angle, which can…”
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