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Mengyuan Wang, Christopher Stafford, Lewis M. Cox, Adrienne K. Blevins, Masoud Aghajani, Jason Killgore, Yifu Ding
Interfacially polymerized polyamide (PA) layers dictate the permselective performance of thin film composite (TFC) membranes. Extensive effort has been focused on understanding and ultimately controlling the structure and morphology of the PA layers on
Polymer mobility near nanoparticle surfaces has been extensively discussed, however, direct experimental observation in the nanocomposite melts has been a difficult task. Here, by taking advantage of large dynamical asymmetry between miscible matrix and
Subhrangsu Mukherjee, Thomas Aldrich, Weigang Zhu, Lee J. Richter, Eliot Gann, Dean DeLongchamp, Antonio Facchetti, Ferdinand Melkonyan, Tobin Marks
The scope of the environmentally benign direct C-H arylation polymerization (DARP) process is validated and significantly extended in the synthesis of a high-performance benzodithiophene- based copolymer series, PBDT(Ar)-FTTE, with previously untested and
Jack F. Douglas, Hao Zhang, Xinyi Wang, Alexandros Chremos
Crystalline materials at elevated temperatures and pressures can exhibit properties more reminiscent of simple liquids than ideal crystalline materials, an attribute making these materials useful in diverse applications. Superionic crystalline materials
Anne-Caroline Genix, Vera Bocharova, Bobby Carroll, Michelle Lehmann, Tomonori Saito, Susan T. Krueger, Lilin He, Philippe Dieudonne-George, Alexei P. Sokolov, Julian Oberdisse
The dynamic and static properties of the interfacial region between polymer and nanoparticles have wide-ranging consequences on performances of nanomaterials. The thickness and density of the static layer are particularly difficult to assess experimentally
Austin Virtue, Xiuquan Zhou, Brandon Wilfong, Jeffrey W. Lynn, Keith Taddei, Peter Zavalij, Limin Wang, Efrain E. Rodriguez
We propose three magnetic structures for KCuMnS^26 with the ThCr 2Si 2-type structure. Powder samples of KCuMnS 2 and KLiMnS 2 were prepared for structural studies and magnetization measurements. In both compounds, the Mn 2+ site is alloyed by either Cu +
Peter Ciesielski, Ryan Wagner, Vivek Bharadwaj, Jason Killgore, Ashutosh Mittal, Gregg Beckham, Stephen Decker, Michael Himmel, Michael Crowley
Technologies surrounding utilization and processing of cellulosic materials have been important to human society for millennia. As with many materials, achieving a molecular-level understanding of the formation, characteristics, and functionality of
Devin L. Shaffer, Kathleen E. Feldman, Edwin Chan, Gery R. Stafford, Christopher Stafford
Improving the performance of desalination membranes requires better measurements of salt permeability in the polyamide separating layer to elucidate the thermodynamic and kinetic components of membrane permselectivity. In this work, electrochemical
Amy E. Engelbrecht-Wiggans, Ajay Krishnamurthy, Faraz A. Burni, William A. Osborn, Amanda L. Forster
Many body armor designs incorporate unidirectional (UD) laminates. UD laminates are constructed of thin layers of high performance yarns where the yarns in each layer are oriented parallel to each other and held in place using binder resins and thin
Jack F. Douglas, Wenjie Xia, Nitin K. Hansoge, Wen-Sheng Xu, Sinan Keten, Frederick R. Phelan Jr.
We apply the recently developed energy renormalization (ER) method to coarse-graining representative polymer melts having a relatively low, intermediate and high degree of glass fragility, i.e., polybutadiene, polystyrene, and polycarbonate, respectively
In this work, we developed an automatic convergence procedure for k-points and plane wave cut- off in density functional (DFT) calculations and applied it to more than 30,000 materials. The computational framework for automatic convergence can take a user
We carried out molecular dynamics simulations on thin free-standing films of Lennard-Jones fluid with a view of establishing the range in which the films are thermodynamically stable. thermophysical and interfacial properties were studied as a function of
Surface heterogeneity is ubiquitous in both natural and man-made materials, and can significantly influences the material properties. However, it is very challenging to non-invasively probe the variation of surface properties in porous materials. Recently
Juan J. DePablo, Nicholas E. Jackson, Michael Webb, Long-Qing Chen, Joel Moore, Dane Morgan, Tresa M. Pollock, Darrell G. Schlom, Eric Toberer, James Analytis, Ismalia Dabo, Dean DeLongchamp, Fiete Gregory, Gregory Grason, Geoffroy Hautier, Yifei Mo, Krishna Rajan, Evan Reed, Efrain E. Rodriguez, Vladan Stevanovic, Jin Suntivich, Katsuo Thornton, Ji-Cheng Zhao
The Materials Genome Initiative (MGI) advanced a new paradigm for materials discovery, namely that the pace of materials discovery could be accelerated via complementary efforts in theory, computation, and experiment. Along with numerous successes, new
Eric L. Shirley, John T. Vinson, Liang Li, Maria K. Chan, Joong S. Park, Eungje Lee, John W. Freeland, Zhenpeng Yao, Fernando Castro, Timothy T. Fister, Christopher M. Wolverton, Michael Thackeray
To exploit extra capacity beyond the traditionally postulated transition metal redox in Li-ion batteries, it is imperative to understand the exact role of oxygen in the charge compensation, i.e., what triggers the electron occupation change in oxygen and
Separating acetylene from light hydrocarbon mixtures like ethylene is a very important process for downstream industrial applications. Herein, we report a new MOF [CuL 2(SiF 6)](UTSA-220, L = 1E,2E)-1,2-bis(pyridin-4-ylmethylene)hydrazine) with dual
The pore space partition (PSP) approach has been employed to realize a novel porous MOF (FJU-90) with dual functionalities for the challenging C 2H 2/CO 2 separation under ambient conditions. By virtue of a triangular ligand (Tripp = 2,4,6-tris-(4-pyridyl
This article describes electron energy-loss spectroscopy (EELS), energy-filtering transmission electron microscopy (EFTEM) and electron spectroscopic diffraction (ESD) in a transmission electron microscope (TEM) or in a scanning transmission electron
Various combinations between deuterated/nondeuterated poly(ethylene oxide) and (fully and partly) deuterated/nondeuterated ethanol solvents were investigated by small-angle neutron scattering. It was found that the deuteration process has strong effects on
Benjamin P. Burton, Daniel B. Gopman, Gunay Dogan, Eric J. Cockayne
In previous work, molecular dynamics simulations based on a rst-principles-derived eective Hamiltonian for Pb1XpSc1 {2qO3X (PSN), with nearest-neighbor Pb-O divacancy pairs, was used to calculate X_[Pb-O] vs. T, phase diagrams for PSN with: Ideal rock-salt
We investigate the influence of ion and nanoparticle solvation on the structure of aqueous salt- free solution of highly charged nanoparticles. In particular, we perform molecular dynamics simulations of a minimal model of highly charged nanoparticles with
Matthew J. Connolly, Andrew J. Slifka, Robert L. Amaro, Elizabeth S. Drexler, May L. Martin
The corrosive effect of hydrogen on steel is a long-standing problem. Corrosion in the presence of hydrogen is, in part, a consequence of the fast diffusion of hydrogen in ferritic steels. Because of the identical chemical properties but large differences