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Journals

Flat-histogram Monte Carlo as an Efficient Tool to Evaluate Adsorption Processes Involving Rigid and Deformable Molecules

October 8, 2018

Author(s)

Matthew Witman, Nathan Mahynski, Berend Smit

Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the...

Mie 16-6 force field predicts viscosity with faster-than-exponential pressure dependence for 2,2,4-trimethylhexane

Author(s)

Richard A. Messerly, Michelle C. Anderson, S. M. Razavi, J. R. Elliott

In response to the 10th Industrial Fluid Properties Simulation Challenge, we report viscosity (eta) estimates of 2,2,4-trimethylhexane at 293 K for a range of...

Innovative Approaches to Combat Healthcare-Associated Infections Using Efficacy Standards Developed Through Industry and Federal Collaboration

October 5, 2018

Author(s)

Dianne L. Poster, Carl C. Miller, Yaw S. Obeng, Michael T. Postek, Troy E. Cowan, Richard A. Martinello

Nation-wide, healthcare-associated infections (HAIs) infect one in every 25 hospital patients, account for more than 100,000 deaths and increase medical costs...

Two Inherent Crossovers of the Diffusion Process in Glass-Forming Liquids

October 5, 2018

Author(s)

Maiko Kofu, Antonio Faraone, Madhu Sudan Tyagi, Michihiro Nagao, Osamu Yamamuro

We report on incoherent quasielastic neutron scattering measurements examining a self-diffusion process in two types of glass-forming liquids, a molecular...

Combinatorial Cassettes for Higher-Throughput Screening of Osteogenesis

October 4, 2018

Author(s)

Carl G. Simon Jr., Subhadip Bodhak, Hariharan K. Iyer, Luis Fernandez de Castro Diaz, Pam Robey, Azusa Maeda, Sergei Kuznetsov

Animal models are the most biologically relevant method for measuring the osteogenic capability of bone graft formulations. However, animal experiments are slow...

A 3-D Tensorial Integral Formulation of Scattering Containing Intriguing Relations

October 4, 2018

Author(s)

Alexey J. Yuffa, Johannes Markkanen

We investigate the role of the electric field and its normal derivative in three-dimensional electromagnetic scattering theory. We present an alternative...

Ionic Tuning of Cobaltites at the Nanoscale

October 3, 2018

Author(s)

Dustin Allen Gilbert, Alexander J Grutter, Peyton D. Murray, Rajesh V. Chopdekar, Alexander M. Kane, Aleksey L. Ionin, Michael S. Lee, Steven R. Spurgeon, Brian J Kirby, Brian B. Maranville, Alpha T. N'Diaye, Apurva Mehta, Elke Arenholz, Kai Liu, Yayoi Takamura, Julie A. Borchers

In Vivo Reporter of Endolysosomal Lipids Reveals Enduring Effects of Diet on Hepatic Macrophages

October 3, 2018

Author(s)

Ming Zheng, Geyou Ao

The abnormal accumulation of lipids within the endolysosomal lumen occurs in many conditions, including lysosomal storage disorders and non-alcoholic fatty...

Advancing the computational methodology of rigid rod and semiflexible polymer systems: A new solution to the wormlike chain model with rod‐coil copolymer calculations

October 3, 2018

Author(s)

Adam F. Hannon, Regis J. Kline, Dean DeLongchamp

A wormlike chain model for rod type blocks in a rod‐coil diblock copolymer is implemented in the self‐consistent field theory (SCFT) formalism. A pseudo...

Electromagnetic Units, the Giorgi System, and the Revised International System of Units

October 2, 2018

Author(s)

Ronald B. Goldfarb

The centimeter-gram-second system of electromagnetic units (EMU) has been used in magnetism since the latter part of the 19th century. The International System...

Mixing of Polarization States in Zincblende Nonlinear Optical Crystals

October 2, 2018

Author(s)

Paulina S. Kuo, M. M. Fejer

We describe second-order nonlinear optical mixing in non-birefringent, zincblende-structure materials that can be quasi-phasematched. Lack of birefringence and...

Predictive Model Markup Language (PMML) Representation of Bayesian Networks: An Application in Manufacturing

October 2, 2018

Author(s)

Saideep Nannapaneni, Anantha Narayanan Narayanan, Ronay Ak, David Lechevalier, Thurston Sexton, Sankaran Mahadevan, Yung-Tsun Lee

Bayesian networks (BNs) represent a promising approach for the aggregation of multiple uncertainty sources in manufacturing networks and other engineering...

Spectroscopic Compton Imaging of Prompt Gamma Emission at the MeV Energy Range

October 1, 2018

Author(s)

Haijian Chen, Huaiyu Chen-Mayer, Danyal J. Turkoglu, Benjamin Riley, Emily Draeger, jerimy Polf

Prompt gamma activation analysis (PGAA) is a bulk elemental analysis technique using gamma rays emitted immediately following neutron capture. Spatial...

Glassy Carbon, NIST Standard Reference Material (SRM 3600): Hydrogen Content, Neutron Vibrational Density of States and Heat Capacity

October 1, 2018

Author(s)

Ronald L. Cappelletti, Terrence J. Udovic, Hui Li, Rick L. Paul

The neutron vibrational density of states has been determined for two forms of commercial glassy carbon and found to differ significantly, depending on the heat...

Correlation-Based Uncertainty in Loaded Reverberation Chambers

October 1, 2018

Author(s)

Maria G. Becker, Michael R. Frey, Sarah B. Streett, Catherine A. Remley, Robert D. Horansky, Damir Senic

When reverberation chambers are loaded to increase the coherence bandwidth for modulated-signal measurements, a secondary effect is decreased spatial uniformity...

Effects of Multiple Scattering Encountered for Various Small-Angle Scattering Model Functions

October 1, 2018

Author(s)

Grethe Vestergaard Jensen, John Barker

In small-angle scattering (SAS) theory and data modeling, it is generally assumed that each scattered ray - photon or neutron - is only scattered one time on...

Platform development for expression and purification of stable isotope labeled monoclonal antibodies in Escherichia coli

October 1, 2018

Author(s)

Prasad T. Reddy, Robert G. Brinson, James T. Hoopes, Colleen McClung, Na Ke, Lila Kashi, Mehmet Berkmen

Proteins labeled with stable isotopes play an important role in structural and biophysical studies including nuclear magnetic resonance, small angle neutron...

reductus: A Stateless Python Data-Reduction Service with a Browser Frontend

October 1, 2018

Author(s)

Brian B. Maranville, William D. Ratcliff, Paul A. Kienzle

The online data reduction service reductus transforms measurements in experimental science from laboratory coordinates into physically meaningful quantities...

Visualizing Structural Transformation and Guest Binding in a Flexible Metal–Organic Framework under High Pressure and Room Temperature

October 1, 2018

Author(s)

Hui Yang, Feng Guo, Prem Lama, Gaurav Verma, Wen-Yang Gao, Hui Wu, Leonard J. Barbour, Wei Zhou, Jian Zhang, Briana Aguila, Shengqian Ma

Understanding effect of gas molecules on the framework structures upon gas sorption in porous materials is highly desirable for the development of gas storage...

Platform development for expression and purification of stable isotope labeled monoclonal antibodies in Escherichia coli

October 1, 2018

Author(s)

Robert Brinson, James T. Hoopes, Colleen McClung, Na Ke, Lila Kashi, Mehmet Berkmen, Zvi Kelman, Prasad T. Reddy

Proteins labeled with stable isotopes play an important role in structural and biophysical studies including nuclear magnetic resonance, small angle neutron...

Control of thermal expansion in a low-density framework modification of silicon

September 30, 2018

Author(s)

Beekman Mathew, James A. Kaduk, Winnie Wong-Ng, George S. Nolas

The low-density clathrate-II modification of silicon, Si136, contains two distinct cage-like voids large enough to accommodate various types of guest atoms...

Development of a new reversed-phase liquid chromatography and fluorescence method with multichannel selective wavelength detection for the analysis of benzo[a]pyrene and six of its isomers

September 28, 2018

Author(s)

Walter B. Wilson, Stephen A. Wise, Lane C. Sander

The baseline separation of benzo[a]pyrene in complex samples via reversed-phase liquid chromatography (RPLC) is particularly challenging due to the potential...

Nondestructive shape process monitoring of three-dimensional high aspect ratio targets using through-focus scanning optical microscopy Optical Microscopy

September 27, 2018

Author(s)

Ravikiran Attota, Hyeonggon Kang, Keana C. K. Scott, Richard Allen, Andras Vladar, Bunday Benjamin

Low-cost, high-throughput and nondestructive metrology of truly three-dimensional (3-D) targets for process control/monitoring is a critically needed enabling...

Broadband Dielectric Spectroscopic Studies of Biological Material Evolution and Application to Paper

September 27, 2018

Author(s)

Mary Kombolias, Jan Obrzut, Karl Montgomery, Michael T. Postek, Dianne L. Poster, Yaw S. Obeng

Product composition and quality test methods for the paper and pulp industry remain rooted in manual, ex-situ, wet-bench chemistry techniques and are highly...

Interface-generated spin currents

September 26, 2018

Author(s)

Vivek P. Amin, Jan Zemen, Mark D. Stiles

Transport calculations based on ab-initio band structures reveal large interface-generated spin currents at Co/Pt, Co/Cu, and Pt/Cu interfaces. These spin...

Electronic Structure, Pore Size Distribution, and Sorption Characterization of an unusual MOF, {[Ni(dpbz)][Ni(CN)4]}n, dpbz=1,4-bis(4-pyridyl)benzene

September 26, 2018

Author(s)

Winnie K. Wong-Ng, Izaak Williamson, Daniel W. Siderius, Jeffrey T. Culp, Yu-Sheng Chen, Lan Li, Matthew Lawson

The monoclinic (Ni(L)[Ni(CN)4] (L= 1,4-Bis(4-pyridyl) benzene) compound (nick-name Ni-dpbz) is a flexible metal organic framework (MOF) which assumes a pillared...

Invited Article: Advances in Tunable Laser-based Radiometric Calibration Applications at the National Institute of Standards and Technology, USA

September 26, 2018

Author(s)

John T. Woodward IV, Ping-Shine Shaw, Howard Yoon, Yuqin Zong, Steven W. Brown, Keith R. Lykke

Recent developments at the National Institute of Standards and Technology's facility for Spectral Irradiance and Radiance responsivity Calibrations using...

Effect of Cellulose Nanocrystals on Crystallization Kinetics of Polycaprolactone as Probed by Rheo- Raman

September 26, 2018

Author(s)

Debjani Roy, Anthony Kotula, Bharath N. Natarajan, Jeffrey W. Gilman, Douglas M. Fox, Kalman D. Migler

The development of biocompatible polymer nano-composites from renewable sources is a longstanding goal in sustainable materials. When the matrix is semi...

Optical lattice with torus topology

September 26, 2018

Author(s)

Hwanmun Kim, Guanyu Zhu, James V. Porto, Mohammad Hafezi

We propose an experimental scheme to construct an optical lattice where the atoms are confined to the surface of a torus. This construction can be realized with...

Reversible Flat to Rippling Phase Transition in Fe Containing Layered Battery Electrode Materials

September 26, 2018

Author(s)

Xi Chen, Sooyeon Hwang, Robin Chisnell, Yichao Wang, Fan Wu, Sooran Kim, Jeffrey W. Lynn, Dong Su, Xin Li

The Jahn-Teller effect in solid-state chemistry relates the symmetry of electronic configuration to the atomic arrangement around the individual transition...

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