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Articles 1 - 30 of 60
Full-Text Articles in Engineering
Zeolite Membranes: Microstructure Characterization And Permeation Mechanisms, Miao Yu, R. Noble, J. Falconer
Zeolite Membranes: Microstructure Characterization And Permeation Mechanisms, Miao Yu, R. Noble, J. Falconer
Miao Yu
No abstract provided.
Characterizing Nonzeolitic Pores In Mfi Membranes, Miao Yu, J. Falconer, R. Noble
Characterizing Nonzeolitic Pores In Mfi Membranes, Miao Yu, J. Falconer, R. Noble
Miao Yu
No abstract provided.
Adsorption Of Liquid Mixtures On Silicalite-1 Zeolite: A Density-Bottle Method, Miao Yu, J. Falconer, R. Noble
Adsorption Of Liquid Mixtures On Silicalite-1 Zeolite: A Density-Bottle Method, Miao Yu, J. Falconer, R. Noble
Miao Yu
No abstract provided.
Rational Design Of Mixed Ionic And Electronic Conducting Perovskite Oxides For Solid Oxide Fuel Cell Anode Materials: A Case Study For Doped Srtio3, Suwit Suthirakun, Guoliang Xiao, Salai Ammal, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Rational Design Of Mixed Ionic And Electronic Conducting Perovskite Oxides For Solid Oxide Fuel Cell Anode Materials: A Case Study For Doped Srtio3, Suwit Suthirakun, Guoliang Xiao, Salai Ammal, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Salai C. Ammal
No abstract provided.
Origin Of The Unique Activity Of Pt/Tio2 Catalysts For The Water–Gas Shift Reaction, Salai Ammal, Andreas Heyden
Origin Of The Unique Activity Of Pt/Tio2 Catalysts For The Water–Gas Shift Reaction, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
Theoretical Investigation Of H2 Oxidation On The Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface Under Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, A. Muñoz-García, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, E. Carter, Andreas Heyden
Theoretical Investigation Of H2 Oxidation On The Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface Under Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, A. Muñoz-García, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, E. Carter, Andreas Heyden
Salai C. Ammal
No abstract provided.
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Kevin Huang, Hans-Conrad Zur Loye, Andreas Heyden
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Kevin Huang, Hans-Conrad Zur Loye, Andreas Heyden
Salai C. Ammal
No abstract provided.
Mechanism Of Sulfur Poisoning Of Sr2Fe1.5Mo0.5O6-Δ Perovskite Anode Under Solid Oxide Fuel Cell Conditions, Eric Walker, Salai Ammal, Suwit Suthirakun, Fanglin Chen, Gabriel Terejanu, Andreas Heyden
Mechanism Of Sulfur Poisoning Of Sr2Fe1.5Mo0.5O6-Δ Perovskite Anode Under Solid Oxide Fuel Cell Conditions, Eric Walker, Salai Ammal, Suwit Suthirakun, Fanglin Chen, Gabriel Terejanu, Andreas Heyden
Salai C. Ammal
No abstract provided.
L-Shaped Three-Center Two-Electron (C−C−C)+ Bonding Array, N. Yoshikai, Salai Ammal, E. Nakamura
L-Shaped Three-Center Two-Electron (C−C−C)+ Bonding Array, N. Yoshikai, Salai Ammal, E. Nakamura
Salai C. Ammal
No abstract provided.
Dynamics-Driven Reaction Pathway In An Intramolecular Rearrangement, Salai Ammal, H. Yamataka, M. Aida, M. Dupuis
Dynamics-Driven Reaction Pathway In An Intramolecular Rearrangement, Salai Ammal, H. Yamataka, M. Aida, M. Dupuis
Salai C. Ammal
No abstract provided.
Integrated Computational Chemistry System For Catalysts Design, Salai Ammal, S. Takami, M. Kubo, A. Miyamoto
Integrated Computational Chemistry System For Catalysts Design, Salai Ammal, S. Takami, M. Kubo, A. Miyamoto
Salai C. Ammal
The understanding of valuable catalytic and adsorptive properties of heterogeneous catalysts at atomic and electronic levels is essential for the design of novel catalysts. Computer simulation studies can significantly contribute to provide a rational interpretation of the observed experimental results and suggest modification of new catalysts. Our recent work on the application of integrated computer simulation methods to investigate the structure and catalytic properties of solid surfaces including zeolites, transition metals and their oxides have been reviewed in this paper. We have emphasized the effectivity and applicability of integrated computer simulation system to solve the problems in a variety of …
On The Importance Of Metal–Oxide Interface Sites For The Water–Gas Shift Reaction Over Pt/Ceo2 Catalysts, S. Aranifard, Salai Ammal, Andreas Heyden
On The Importance Of Metal–Oxide Interface Sites For The Water–Gas Shift Reaction Over Pt/Ceo2 Catalysts, S. Aranifard, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
Synergistic Dimetallic Effects In Propargylic Substitution Reaction Catalyzed By Thiolate-Bridged Diruthenium Complex, Salai Ammal, N. Yoshikai, Y. Inada, Y. Nishibayashi, E. Nakamura
Synergistic Dimetallic Effects In Propargylic Substitution Reaction Catalyzed By Thiolate-Bridged Diruthenium Complex, Salai Ammal, N. Yoshikai, Y. Inada, Y. Nishibayashi, E. Nakamura
Salai C. Ammal
No abstract provided.
Combinatorial Computational Chemistry Approach To The Design Of Metal Oxide Electronics Materials, B. Rodion, Salai Ammal, Y. Inaba, Y. Oumi, S. Takami, M. Kubo, A. Miyamoto, M. Kawasaki, M. Yoshimoto, H. Koinuma
Combinatorial Computational Chemistry Approach To The Design Of Metal Oxide Electronics Materials, B. Rodion, Salai Ammal, Y. Inaba, Y. Oumi, S. Takami, M. Kubo, A. Miyamoto, M. Kawasaki, M. Yoshimoto, H. Koinuma
Salai C. Ammal
Combinatorial chemistry has been developed as an experimental method where it is possible to synthesize hundreds of samples all at once and examine their properties. Recently, we introduced the concept of combinatorial approach to computational chemistry for material design and proposed a new method called `a combinatorial computational chemistry'. In this approach, the effects of large number of dopants, substrates, and buffer layers on the structures, electronic states, and properties of metal oxide electronics material is estimated systematically using computer simulations techniques, in order to predict the best dopant, substrate, and buffer layer for each metal oxide electronics materials.
Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden
Salai C. Ammal
The electronic conductivity and thermodynamic stability of mixed n-type and p-type doped SrTiO3 have been investigated at anodic solid oxide fuel cell (SOFC) conditions using density functional theory (DFT) calculations. In particular, constrained ab initio thermodynamic calculations have been performed to evaluate the phase stability and reducibility of various Nb- and Ga-doped SrTiO3 at synthesized and anodic SOFC conditions. The density of states (DOS) of these materials was analyzed to study the effects of n- and p-doping on the electronic conductivity. In agreement with experimental observations, we find that the transformation from 20% Nb-doped Sr-deficient SrTiO3 to a non-Sr-deficient phase …
Magnetic Properties Of Crystals Of La5Mo4-XTXO16, S. Lofland, Jason Hattrick-Simpers, K. Ramanujachary, W. Mccarroll
Magnetic Properties Of Crystals Of La5Mo4-XTXO16, S. Lofland, Jason Hattrick-Simpers, K. Ramanujachary, W. Mccarroll
Jason R. Hattrick-Simpers
No abstract provided.
Effects Of Nano Additives On Hydrogen Storage Behavior Of The Multinary Complex Hydride Libh4/Linh2/Mgh2., Sesha Srinivasan, Michael Niemann, Jason Hattrick-Simpers, Kimberly Mcgrath, Prakash Sharma, D. Goswami, Elias Stefanakos
Effects Of Nano Additives On Hydrogen Storage Behavior Of The Multinary Complex Hydride Libh4/Linh2/Mgh2., Sesha Srinivasan, Michael Niemann, Jason Hattrick-Simpers, Kimberly Mcgrath, Prakash Sharma, D. Goswami, Elias Stefanakos
Jason R. Hattrick-Simpers
No abstract provided.
Development Of A High-Throughput Methodology For Screening Coking Resistance Of Modified Thin-Film Catalysts, Kaijian Yang, John Bedenbaugh, Hang Li, Michael Peralta, Johnathan Bunn, Jochen Lauterbach, Jason Hattrick-Simpers
Development Of A High-Throughput Methodology For Screening Coking Resistance Of Modified Thin-Film Catalysts, Kaijian Yang, John Bedenbaugh, Hang Li, Michael Peralta, Johnathan Bunn, Jochen Lauterbach, Jason Hattrick-Simpers
Jason R. Hattrick-Simpers
No abstract provided.
Applications Of High Throughput Screening Tools For Thermoelectric Materials, W. Wong-Ng, H. Joress, J. Martin, Y. Yan, M. Otani, E. Thomas, M. Green, Jason Hattrick-Simpers
Applications Of High Throughput Screening Tools For Thermoelectric Materials, W. Wong-Ng, H. Joress, J. Martin, Y. Yan, M. Otani, E. Thomas, M. Green, Jason Hattrick-Simpers
Jason R. Hattrick-Simpers
No abstract provided.
Data Management And Visualization Of X-Ray Diffraction Spectra From Thin Film Ternary Composition Spreads, I. Takeuchi, C. Long, O. Famodu, M. Murakami, Jason Hattrick-Simpers, G. Rubloff, M. Stukowski, K. Rajan
Data Management And Visualization Of X-Ray Diffraction Spectra From Thin Film Ternary Composition Spreads, I. Takeuchi, C. Long, O. Famodu, M. Murakami, Jason Hattrick-Simpers, G. Rubloff, M. Stukowski, K. Rajan
Jason R. Hattrick-Simpers
We discuss techniques for managing and visualizing x-ray diffraction spectrum data for thin film composition spreads which map large fractions of ternary compositional phase diagrams. An in-house x-ray microdiffractometer is used to obtain spectra from over 500 different compositions on an individual spread. The MATLAB software is used to quickly organize the data and create various plots from which one can quickly grasp different information regarding structural and phase changes across the composition spreads. Such exercises are valuable in rapidly assessing the “overall” picture of the structural evolution across phase diagrams before focusing in on specific composition regions for detailed …
Development Of Combined Optical Cell And Sieverts-Type Apparats For In-Situ Measurement Of Hydrogen Storage Materials, Chun Chiu, Jason Hattrick-Simpers, Edwin Heilweil, Leonid Bendersky
Development Of Combined Optical Cell And Sieverts-Type Apparats For In-Situ Measurement Of Hydrogen Storage Materials, Chun Chiu, Jason Hattrick-Simpers, Edwin Heilweil, Leonid Bendersky
Jason R. Hattrick-Simpers
No abstract provided.
High-Throughput Screening Of Magnetic Properties Of Quench Metallic-Alloy Thin-Film Composition Spreads, Jason Hattrick-Simpers, Cui Jun, Makoto Murakami, Antonio Orozco, Lee Knauss, Robert Booth, Edward Greve, Samuel Lofland, Manfred Wuttig, Ichiro Takeuchi
High-Throughput Screening Of Magnetic Properties Of Quench Metallic-Alloy Thin-Film Composition Spreads, Jason Hattrick-Simpers, Cui Jun, Makoto Murakami, Antonio Orozco, Lee Knauss, Robert Booth, Edward Greve, Samuel Lofland, Manfred Wuttig, Ichiro Takeuchi
Jason R. Hattrick-Simpers
No abstract provided.
Data Analysis In Combinatorial Experiments: Applying Supervised Principal Component Technique To Investigate The Relationship Between Tof-Sims Spectra And The Composition Distribution Of Ternary Metallic Alloy Thin Films, Rossana Dell'anna, Palo Lazzeri, Roberto Canteri, Christian Long, Jason Hattrick-Simpers, Ichiro Takeuchi, Mariano Anderle
Data Analysis In Combinatorial Experiments: Applying Supervised Principal Component Technique To Investigate The Relationship Between Tof-Sims Spectra And The Composition Distribution Of Ternary Metallic Alloy Thin Films, Rossana Dell'anna, Palo Lazzeri, Roberto Canteri, Christian Long, Jason Hattrick-Simpers, Ichiro Takeuchi, Mariano Anderle
Jason R. Hattrick-Simpers
No abstract provided.
The Effect Of Copt Crystallinity And Grain Texturing On Properties Of Exchange-Coupled Fe/Copt Systems, H. Oguchi, A. Zambano, M. Yu, Jason Hattrick-Simpers, D. Banerjee, Y. Liu, Z. Wang, J. Liu, S. Lofland, D. Josell, I. Takeuchi
The Effect Of Copt Crystallinity And Grain Texturing On Properties Of Exchange-Coupled Fe/Copt Systems, H. Oguchi, A. Zambano, M. Yu, Jason Hattrick-Simpers, D. Banerjee, Y. Liu, Z. Wang, J. Liu, S. Lofland, D. Josell, I. Takeuchi
Jason R. Hattrick-Simpers
The effect of the crystallinity and the grain texturing of CoPt hard layers on exchange coupled Fe/CoPt soft/hard magnetic systems was studied using gradient thickness multilayer thin films. We have studied the hard layer structures by transmission electron microscopy and x-ray diffraction, and characterized the exchange coupling interaction through magnetization loops obtained by the magneto-optical Kerr effect measurement. We found that exchange coupling strongly depends on the crystalline characteristics of the CoPt hard layer. There is correlation between the mixture of different grain orientations of the CoPt hard layer and coupling efficiency. In particular, interlayer coupling is enhanced when there …
Phase Transformation In An Yttrium-Hydrogen System Studied By Tem, K. Wang, Jason Hattrick-Simpers, L. Bendersky
Phase Transformation In An Yttrium-Hydrogen System Studied By Tem, K. Wang, Jason Hattrick-Simpers, L. Bendersky
Jason R. Hattrick-Simpers
No abstract provided.
Rapid Structural Mapping Of Ternary Metallic Alloy Systems Using The Combinatorial Approach And Cluster Analysis, C. Long, Jason Hattrick-Simpers, M. Murakami, R. Srivastava, I. Takeuchi, V. Karen, X. Li
Rapid Structural Mapping Of Ternary Metallic Alloy Systems Using The Combinatorial Approach And Cluster Analysis, C. Long, Jason Hattrick-Simpers, M. Murakami, R. Srivastava, I. Takeuchi, V. Karen, X. Li
Jason R. Hattrick-Simpers
We are developing a procedure for the quick identification of structural phases in thin film composition spread experiments which map large fractions of compositional phase diagrams of ternary metallic alloy systems. An in-house scanning x-ray microdiffractometer is used to obtain x-ray spectra from 273 different compositions on a single composition spread library. A cluster analysissoftware is then used to sort the spectra into groups in order to rapidly discover the distribution of phases on the ternary diagram. The most representative pattern of each group is then compared to a database of known structures to identify known phases. Using this method, …
Fabrication And Characterization Of In-Situ Grown Epitaxial Ba1-XSrXTio3 Composition Spreads, K. Chang, M. Aronova, O. Famodu, Jason Hattrick-Simpers, S. Lofland, I. Takeuchi, C. Lu, L. Bendersky, H. Chang
Fabrication And Characterization Of In-Situ Grown Epitaxial Ba1-XSrXTio3 Composition Spreads, K. Chang, M. Aronova, O. Famodu, Jason Hattrick-Simpers, S. Lofland, I. Takeuchi, C. Lu, L. Bendersky, H. Chang
Jason R. Hattrick-Simpers
No abstract provided.
Raman Spectroscopic Observation Of Dehydration In Ball-Milled Linh2-Libh4-Mgh2 Nanoparticles, Jason Hattrick-Simpers, James Maslar, Michael Niemann, Chun Chiu, Sesha Srinivasan, Elias Stefanakos, Leonid Bendersky
Raman Spectroscopic Observation Of Dehydration In Ball-Milled Linh2-Libh4-Mgh2 Nanoparticles, Jason Hattrick-Simpers, James Maslar, Michael Niemann, Chun Chiu, Sesha Srinivasan, Elias Stefanakos, Leonid Bendersky
Jason R. Hattrick-Simpers
No abstract provided.
Synthesis And Characterization Of Sr3Femoo6.88: An Oxygen-Deficient 2d Analogue Of The Double Perobskite Sr2Femoo6, Gabriel Veith, Martha Greenblatt, Mark Croft, K. Ramanujachary, Jason Hattrick-Simpers, Samuel Lofland, Israel Nowik
Synthesis And Characterization Of Sr3Femoo6.88: An Oxygen-Deficient 2d Analogue Of The Double Perobskite Sr2Femoo6, Gabriel Veith, Martha Greenblatt, Mark Croft, K. Ramanujachary, Jason Hattrick-Simpers, Samuel Lofland, Israel Nowik
Jason R. Hattrick-Simpers
No abstract provided.
Determination Of Work Functions In The Ta1-XAlXNY/Hfo2 Advanced Gate Stack Using Combinatorial Methodology, Kao-Shuo Chang, Martin Green, Jason Hattrick-Simpers, Ichiro Takeuchi, J. Suehle, O. Celik, S. De Gendt
Determination Of Work Functions In The Ta1-XAlXNY/Hfo2 Advanced Gate Stack Using Combinatorial Methodology, Kao-Shuo Chang, Martin Green, Jason Hattrick-Simpers, Ichiro Takeuchi, J. Suehle, O. Celik, S. De Gendt
Jason R. Hattrick-Simpers
No abstract provided.