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Role of Molecular Flexibility and Colloidal Descriptions of Proteins in Crowded Environments from Small-Angle Scattering

November 10, 2016

Author(s)

Maria Monica Castellanos Mantilla, Nicholas J. Clark, Max C. Watson, Susan Krueger, Arnold McAuley, Joseph Curtis

Small-angle scattering is a powerful technique to study molecular conformation and interactions in a variety of systems. Recent work has questioned the validity of analyzing small-angle scattering data of protein solutions with models from the colloidal

Towards a Predictive, Physics-Based Model of Hydrogen-Assisted Fatigue Crack Growth: Measurements of Strain Fields and Isotope Effects

November 10, 2016

Author(s)

Matthew Connolly, Andrew Slifka, Elizabeth S. Drexler

A predictive, physics-based model of hydrogen-assisted fatigue crack growth in pipeline steel is necessary to provide accurate lifetime predictions for current and future pipelines. It is necessary to inform such a model with physical data, namely crack

Influence of cohesive energy on relaxation in a model glass-forming polymer melt

November 8, 2016

Author(s)

Jack F. Douglas, Wensheng Xu, Karl Freed

The wide range of chemical compositions exhibited by polymer materials leads to materials having highly tunable cohesive energy strength epsilon, and many of the properties that make polymers so useful as structural and responsive materials in

Influence of Cohesive Energy on the Thermodynamic Properties of a Model Glass-Forming Polymer Melt

November 8, 2016

Author(s)

Jack F. Douglas, Wensheng Xu, Karl Freed

We systematically investigate the thermodynamic and dynamic properties of a model glass-forming (GF) polymer melt by molecular dynamics simulation over a wide range of pressures (P) and temperatures (T). We first analyze the density, thermal expansion

Anodic Dissolution of Aluminum in the Aluminum Chloride-1-Ethyl-3-methylimidazolium Chloride Ionic Liquid

November 7, 2016

Author(s)

Chen Wang, Adam Abel Creuziger, Gery R. Stafford, Charles Hussey

The anodic dissolution of aluminum metal was investigated in the Lewis acidic chloroaluminate ionic liquid, aluminum chloride-1- ethyl-3-methylimidazolium chloride. The investigation was conducted on aluminum rotating disk electrodes as a function of

End-anchored polymers in good solvents from the single chain limit to high anchoring densities

November 7, 2016

Author(s)

Gary S. Grest, Jack F. Douglas, Mike S. Kent, M Whitmore

We provide a unified description of polymer brushes anchored to flat, repulsive surfaces in good solvents, for systems ranging from the one limit of an isolated chain through to the opposite limit of very high anchoring densities, based on molecular

Multicomponent adsorption in mesoporous flexible materials with flat-histogram Monte Carlo methods

November 7, 2016

Author(s)

Nathan Mahynski, Vincent K. Shen

We demonstrate an extensible flat-histogram Monte Carlo simulation methodology for studying the adsorption of multicomponent fluids in flexible porous solids. This methodology allows us to easily obtain the complete free energy landscape for the confined

Smoldering and Flame Resistant Textiles via Conformal Barrier Formation

November 2, 2016

Author(s)

Mauro Zammarano, Shonali Nazare, John R. Shields, Kathleen M. Hoffman, Rick D. Davis

A durable and flexible silicone-based backcoating (halogen and formaldehyde free) is applied to the backside of an otherwise smoldering-prone and flammable fabric. When exposed to fire, cyclic siloxanes (produced by thermal decomposition of the backcoating

Catalyzed KSiH 3 as a Reversible Hydrogen Storage Material

November 1, 2016

Author(s)

Raphael Janot, Wan Si NMN Tang, Damien Clemencon, Jean-Noel Chotard

Solid-state hydrogen storage through the reversible formation of metallic hydrides is a key issue for the development of hydrogen as an energy vector. Herein reports the hydrogen storage performances of the KSiH 3 silanide phase ball-milled with NbF 5 as a

CrO 3 Based Proton Conductors

November 1, 2016

Author(s)

Laura Mazzei, Max Wolff, Daniele Pergolesi, Joseph Dura, Lars Borjesson, Philipp Gutfreund, Marco Bettinelli, Thomas Lippert, Maths Karlsson

Epitaxial thin films of the proton conducting perovskite BaZr 0.53In 0.47O 3-δH^d0.47-2δ, grown by pulsed laser deposition, were investigated in their hydrated and dehydrated conditions through a multi-technique approach with the aim to study the structure

Effects of Internal Defects and Residual Stress on Fatigue Properties of a Titanium Alloy (Ti- 6Al-4V) Fabricated Via Electron Beam Melting (EBM)

November 1, 2016

Author(s)

Nikolas W. Hrabe, Timothy P. Quinn, Thomas H. Gnaeupel-Herold

A clear understanding of the fatigue properties of Ti-6Al-4V manufactured with electron beam melting (EBM) is needed to ensure performance in critical applications in the medical device and aerospace industries. In this work, the effects of residual stress

Sketchnoting: An Analog Skill in the Digital Age

November 1, 2016

Author(s)

Robert M. Dimeo

In the last decade, a method of notetaking incorporating hand-drawn visual elements has become an increasingly popular technique for recording information from meetings and presentations at conferences. Why has it become so popular? Proponents and

Gelation Transitions of Colloidal Systems with Bridging Attractions

October 31, 2016

Author(s)

Guangcui NMN Yuan, Junhua Luo, Charles C. Han, Yun Liu

3D analytical mathematical models of random star-shape particles via a combination of X-ray computed microtomography and spherical harmonic analysis

October 27, 2016

Author(s)

Edward J. Garboczi, Jeffrey W. Bullard

To compute light scattering or any other quantity for a random particle, one needs to mathematically know the shape of the particle. For regular particles like spheres and ellipsoids, this is straightforward to do. For random particles, with realistic

Nanoscale Pillar-enhanced Tribological Surfaces as Antifouling Membranes

October 24, 2016

Author(s)

Edwin P. Chan, Wansuk Choi, Won-Gi Ahn, Jong-Hyun Park, Hyun W. Jung, Seungkwan Hong, Ji-Young Han, Sangpil Park, Doo-Hyun Ko, Jung-Hyun Lee

We present a nonconventional membrane surface modification approach that utilizes surface topography to manipulate the tribology of foulant accumulation on water desalination membranes via imprinting of submicron titanium dioxide (TiO2) pillar patterns

Entropy-Driven Structural Transition and Kinetic Trapping in Formamidinium Lead Iodide Perovskite

October 21, 2016

Author(s)

Tianran Chen, Benjamin J. Foley, Changwon Park, Craig Brown, Leland Harriger, Jooseop Lee, Jacob Ruff, Mina Yoon, Joshua J. Choi, Seugn-Hun Lee

A challenge for hybrid perovskite solar cells is device instability, which calls for understanding of the perovskite structural stability and phase transitions. Here, using neutron diffraction and ab-initio calculations on HC(NH 2) 2PbI 3, we show that the

Prediction of entropy stabilized incommensurate phases at X = 0.46, in the system (1-X)-MoS(Sub2)-(X)-MoTe(Sub2)

October 21, 2016

Author(s)

Benjamin P. Burton, Arunima Singh

A first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1-X)MoS2-(X)MoTe2. Surprisingly, the predicted phase diagram has at least two ordered solid-solution phases, at X = 0.46, even though all

Influence of Pressure on Glass Formation in a Simulated Polymer Melt

October 18, 2016

Author(s)

Jack F. Douglas, Wensheng Xu, Karl Freed

We investigate the thermodynamic and dynamic properties of a model unentangled glass-forming polymer melt over a wide range of pressures (P) and temperatures (T) using molecular dynamics simulation. We show that the T dependence of the reduced thermal

Role of Cohesive Energy in the Thermodynamics and Dynamics of Glass-Forming Polymer Melts

October 18, 2016

Author(s)

Jack F. Douglas, Karl Freed, Wen-Sheng Wu

Monomer molecular and chemical structures represent the most important characteristics of polymers that directly determine the basic molecular parameters (such as cohesive energy) influencing the physical properties of polymer materials. However, a

Supramolecular Self-assembly of a Novel Hydrogelator: Characterization of Fiber Morphology and Formation and Thermal-Reversible Gelation

October 8, 2016

Author(s)

Jack F. Douglas, Yuan Gao Yuan Gao, Ryan C. Nieuwendaal, Emilios Dimitriadis, Boualem Hammouda, Bing Xu, Ferenc Horkay

Hydrogels are of intense recent interest in connection with biomedical applications ranging from 3-D cell cultures and stem cell differentiation to regenerative medicine, controlled drug delivery and tissue engineering. This prototypical form of soft

(Magic Dopant) Amphoteric Behavior of a Redox-Active Transition Metal Ion in a Perovskite Lattice: New Insights on the Lattice Site Occupation of Manganese in SrTiO3

October 5, 2016

Author(s)

Russell A. Maier, Matthew P. Donohue

It is definitively shown for the first time that a transition metal, redox-active ion can exhibit amphoteric substitution in the SrTiO3 perovskite lattice. The manganese dopant is preferably accommodated as Mn2+ on the strontium site and as Mn4+ on the

Correlation Between Morphology and Device Performance of pBTTT:PC 71 BM Solar Cells

October 1, 2016

Author(s)

Wenluan Zhang, Hao Shen, Brett W. Guralnick, Brian Kirby, Ngoc A. Nguyen, Roddel Remy, Charles Majkrzak, Michael E. Mackay

Phenyl-C 71-butyric acid methyl ester (PC 71BM) could intercalate between the side-chains of poly(2,5-bis(3-tetradecylthiophen-2-yl)thieno[3,2-b]thiophene (pBTTT) creating a stable co-crystal structure, so optimal solar cell performance was obtained at

Mechanical/Structural Properties of the Key Thin Film Materials Ag, Cu & Ni for Electronics Applications

September 23, 2016

Author(s)

Daniel Josell, Yousuf Mohammed, Helmut Baumgart, Abdelmageed Elmustafa

Metallic films of Ag, Cu, and Ni each of 150, 300, 600 and 1000 nm thick were deposited on Si using an electron-beam evaporation (e-beam) deposition system. A shutter was used to successively cover increments of 1" (2.54 cm) of the wafer at a time

Superconformal Bottom-Up Cobalt Deposition in High Aspect Ratio Through Silicon Vias

September 23, 2016

Author(s)

Daniel Josell, Manoj R. Silva, Thomas P. Moffat

This work demonstrates void-free cobalt filling of 56 um tall, annual Through Silicon Vias (TSVs) using a mechanism that couples suppression breakdown and surface topography to achieve controlled bottom-up deposition. The chemistry, a Watts electrolyte

Superconformal Bottom-Up Nickel Deposition in High Aspect Ratio Through Silicon Vias

September 23, 2016

Author(s)

Daniel Josell, Thomas P. Moffat

Abstract: This work demonstrates void-free nickel filling of 56 μm tall, annular Through Silicon Vias (TSVs) using a mechanism that couples suppression breakdown and surface topography to achieve controlled superconformal, void-free deposition. The