Publications by Year: 2013

2013
E. M. Taleff and Pedrazas, N. A., “Perspectives: A New Route for Growing Large Grains in Metals,” Science, vol. 341, pp. 1461–1462, 2013. Publisher's VersionAbstract
(Non-Refereed) Most metallic materials consist of a network of small single crystals, or grains, connected by grain boundaries. This microstructure, which spans length scales from a few nanometers to hundreds of micrometers, controls many of the properties of the metal. Mechanical processing and thermal treatments can be used to alter this microstructure, but the evolution of grains during processing of a material is governed by phenomena that are so complex (relative to our present scientific understanding) that the outcome cannot be reliably predicted. On page 1500 of this issue, Omori et al. (1) describe a wholly unexpected microstructure that arises from synergies among multiple phenomena. They created very large grains in a copper-based shape-memory alloy—a material that will spontaneously recover large strains upon a temperature change—by thermal cycling across temperatures that produce solid-state phase transformations. The subtle mechanisms that apparently act together at elevated temperature to produce this microstructure include internal-stress plasticity (2) and abnormal grain growth (3). This discovery has potential for technological applications that depend on long service lives of shape-memory alloys.
M. M. Sadeghi, Jo, I., and Shi, L., “Phonon-Interface Scattering in Multi-layered Graphene on an Amorphous Support,” Proceedings of the National Academy of Sciences, vol. 110, pp. 16321–16326, 2013. LinkAbstract
The recent studies of thermal transport in suspended, supported, and encased graphene just began to uncover the richness of two-dimensional phonon physics, which is relevant to the performance and reliability of graphene-based functional materials and devices. Among the outstanding questions are the exact causes of the suppressed basal-plane thermal conductivity measured in graphene in contact with an amorphous material, and the layer thickness needed for supported or embedded multilayer graphene (MLG) to recover the high thermal conductivity of graphite. Here we use sensitive in-plane thermal transport measurements of graphene samples on amorphous silicon dioxide to show that full recovery to the thermal conductivity of the natural graphite source has yet to occur even after the MLG thickness is increased to 34 layers, considerably thicker than previously thought. This seemingly surprising finding is explained by long intrinsic scattering mean free paths of phonons in graphite along both basal-plane and cross-plane directions, as well as partially diffuse scattering of MLG phonons by the MLG-amorphous support interface, which is treated by an interface scattering model developed for highly anisotropic materials. Based on the phonon transmission coefficient calculated from reported experimental thermal interface conductance results, phonons emerging from the interface consist of a large component that is scattered across the interface, making rational choice of the support materials a potential approach to increasing the thermal conductivity of supported MLG.
Y. Shi, Xia, Z., Zhang, J., Best, R., Wu, C., Ponder, J. W., and Ren, P., “Polarizable atomic multipole-based AMOEBA force field for proteins,” Journal of chemical theory and computation, vol. 9, pp. 4046–4063, 2013.
K. P. Johnston, Bielawski, C. W., Bagaria, H. G., Yoon, K. Y., Neilson, B. M., Huh, C., Bryant, S. L., Foster, E. L., Xue, Z., and Foster, L. M., “Polymer coated nanoparticles”. US Patent App. 14/436,325, 2013. Publisher's VersionAbstract
A magnetic nanoparticle suitable for imaging a geological structure having one or more magnetic metal or metal oxide nanoparticles with a polymer grafted to the surface to form a magnetic nanoparticle, wherein the magnetic nanoparticle displays a colloidal stability under harsh salinity conditions or in a standard API brine.
M. F. Fanizza, Yoon, H., Zhang, C., Oostrom, M., Wietsma, T. W., Hess, N. J., Bowden, M. E., Strathmann, T. J., Finneran, K. T., and Werth, C. J., “Pore scale evaluation of uranyl phosphate precipitation in a model groundwater system,” Water Resour. Res., {DOI}:, vol. 10., 2013.
C. Xu and Torres-Verdín, C., “Pore system characterization and petrophysical rock classification using a bimodal Gaussian density function,” Mathematical Geosciences, vol. 45, pp. 753-771, 2013.PDF icon PDF
C. Xu and Torres-Verdín, C., “Pore system characterization and petrophysical rock classification using a bimodal Gaussian density function,” Mathematical Geosciences, vol. 45, pp. 753-771, 2013.PDF icon PDF
V. Shabro, Kelly, S., Torres-Verdín, C., and Sepehrnoori, K., “Pore-scale modeling of electrical resistivity and permeability in FIB-SEM images of hydrocarbon-bearing shale (Expanded Abstract),” Society of Petrophysicists and Well Log Analysts 54th Annual Logging Symposium. Society of Petrophysicists and Well Log Analysts, New Orleans, LA, 2013.PDF icon PDF
V. Shabro, Kelly, S., Torres-Verdín, C., and Sepehrnoori, K., “Pore-scale modeling of electrical resistivity and permeability in FIB-SEM images of hydrocarbon-bearing shale (Expanded Abstract),” Society of Petrophysicists and Well Log Analysts (SPWLA) 54th Ann. Logging Symposium. New Orleans, Louisiana, 2013.PDF icon PDF
J. Rasmus, Ijasan, O., Morriss, C., Griffiths, R., Ellis, D., Chiaramonte, J. M., Case, C. R., and Torres-Verdín, C., “Is porosity anisotropy real and will it affect my petrophysical evaluations? (Expanded Abstract),” Society of Petrophysicists and Well Log Analysts 54th Annual Logging Symposium. Society of Petrophysicists and Well Log Analysts, New Orleans, LA, 2013.
J. Rasmus, Ijasan, O., Morriss, C., Griffiths, R., Ellis, D., Chiaramonte, J. M., Case, C. R., and Torres-Verdín, C., “Is porosity anisotropy real and will it affect my petrophysical evaluations? (Expanded Abstract),” Society of Petrophysicists and Well Log Analysts (SPWLA) 54th Ann. Logging Symposium. New Orleans, Louisiana, 2013.
H. Liu, Valocchi, A. J., Kang, Q., and Werth, C. J., “

Pore-scale simulations of gas displacing liquid in a homogeneous pore network using the lattice Boltzmann method

,” Transport in Porous Media, vol. 99, no. 3, pp. 555-580, 2013. Publisher's VersionAbstract
A lattice Boltzmann high-density-ratio model, which uses diffuse interface theory to describe the interfacial dynamics and was proposed originally by Lee and Liu (J Comput Phys 229:8045–8063, 2010), is extended to simulate immiscible multiphase flows in porous media. A wetting boundary treatment is proposed for concave and convex corners. The capability and accuracy of this model is first validated by simulations of equilibrium contact angle, injection of a non-wetting gas into two parallel capillary tubes, and dynamic capillary intrusion. The model is then used to simulate gas displacement of liquid in a homogenous two-dimensional pore network consisting of uniformly spaced square obstructions. The influence of capillary number (Ca), viscosity ratio (M), surface wettability, and Bond number (Bo) is studied systematically. In the drainage displacement, we have identified three different regimes, namely stable displacement, capillary fingering, and viscous fingering, all of which are strongly dependent upon the capillary number, viscosity ratio, and Bond number. Gas saturation generally increases with an increase in capillary number at breakthrough, whereas a slight decrease occurs when Ca is increased from   8.66×10−4  to   4.33×10−3 , which is associated with the viscous instability at high Ca. Increasing the viscosity ratio can enhance stability during displacement, leading to an increase in gas saturation. In the two-dimensional phase diagram, our results show that the viscous fingering regime occupies a zone markedly different from those obtained in previous numerical and experimental studies. When the surface wettability is taken into account, the residual liquid blob decreases in size with the affinity of the displacing gas to the solid surface. Increasing Bo can increase the gas saturation, and stable displacement is observed for   Bo>1  because the applied gravity has a stabilizing influence on the drainage process.
Z. Xia and Ren, P., “Prediction and coarse-grained modeling of RNA structures,” in Biophysics of RNA Folding, Springer, New York, NY, 2013, pp. 53–68.
K. P. Johnston, Williams III, R. O., and Chen, X., “Preparation of drug particles using evaporation precipitation into aqueous solutions”. Google Patents, 2013. Publisher's VersionAbstract
A method for preparing poorly water soluble drug particles is disclosed. The method comprises dissolving a drug in at least one organic solvent to form a drug/organic mixture, spraying the drug/organic mixture into an aqueous solution and concurrently evaporating the organic solvent in the presence of the aqueous solution to form an aqueous dispersion of the drug particles. The resulting drug particles are in the nanometer to micrometer size range and show enhanced dissolution rates and reduced crystallinity when compared to the unprocessed drug. The present invention additionally contemplates products and processes for new drug formulations of insoluble drug particles having high dissolution rates and extremely high drug-to-excipient ratios
S. Z. Butler, Hollen, S. M., Cao, L. Y., Cui, Y., Gupta, J. A., Gutiérrez, H. R., Heinz, T. F., Hong, S. S., Huang, J. X., Ismach, A. F., Johnston-Halperin, E., Kuno, M., Plashnitsa, V. V., Robinson, R. D., Ruoff, R. S., Salahuddin, S., Shan, J., Shi, L., Spencer, M. G., Terrones, M., Windl, W., and Goldberger, J. E., “Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene,” ACS Nano, vol. 7, pp. 2898–2926, 2013. LinkAbstract
Graphene’s success has shown that it is possible to create stable, single and few-atom-thick layers of van der Waals materials, and also that these materials can exhibit fascinating and technologically useful properties. Here we review the state-of-the-art of 2D materials beyond graphene. Initially, we will outline the different chemical classes of 2D materials and discuss the various strategies to prepare single-layer, few-layer, and multilayer assembly materials in solution, on substrates, and on the wafer scale. Additionally, we present an experimental guide for identifying and characterizing single-layer-thick materials, as well as outlining emerging techniques that yield both local and global information. We describe the differences that occur in the electronic structure between the bulk and the single layer and discuss various methods of tuning their electronic properties by manipulating the surface. Finally, we highlight the properties and advantages of single-, few-, and many-layer 2D materials in field-effect transistors, spin- and valley-tronics, thermoelectrics, and topological insulators, among many other applications.
V. Gomez-Alvarez, Schrantz, K. A., Pressman, J. G., Speitel Jr, G. E., and Wahman, D. W., “Pyrosequencing Analysis of Bench-Scale Nitrifying Biofilters Removing Trihalomethanes,” Environmental Engineering Science, vol. 30, no. 9, pp. 582-588, 2013.
W. J. Baars and Tinney, C. E., “Quantifying crackle-inducing acoustic shock-structures emitted by a fully-expanded Mach 3 jet,” 19th AIAA/CEAS Aeroacoustics Conference. AIAA Papaer 2013-2081, Berlin, Germany, 2013.PDF icon c2013aiaa-berlinbaars-2081.pdf
C. Xu and Torres-Verdín, C., “Quantifying fluid distribution and phase connectivity with a simple 3D cubic pore network model constrained by NMR and MICP data,” Computers and Geosciences, vol. 61, pp. 94-103, 2013.PDF icon PDF
C. Xu and Torres-Verdín, C., “Quantifying fluid distribution and phase connectivity with a simple 3D cubic pore network model constrained by NMR and MICP data,” Computers and Geosciences, vol. 61, pp. 94-103, 2013.PDF icon PDF
Y. Yu and Machemehl, R. B., “Real Time Circulator Route Design Based on Destinations of Commuter Rail Passengers Using an Adaptive Tabu Search Algorithm,” Transportation Research Record, 2013.Abstract
Commuter rail systems, operating on unused or under-used railroad rights-of-way, are being introduced into many urban transportation systems. Since locations of available rail rights-of-way were typically chosen long ago to serve the needs of rail freight customers, the majority of commuter rail users do not live or work within walking distance of potential commuter rail stations. Minimizing access time to rail stations and final destinations is crucial if commuter rail is to be a viable option for commuters. This paper focuses on real time optimization of the Commuter Rail Circulator Route Network Design Problem (CRCNDP) supposing that real-time demand data can be obtained partially through users’ smart phone app. The route configuration of the circulator system – where to stop and the route among the stops – is determined on a real-time basis by employing adaptive Tabu Search to quickly solve a Mixed Integer Programming problem with an objective to minimize total cost incurred to both transit users and transit operators. Numerical experiments are executed and methodologies are proposed to find the threshold for the minimum fraction of travelers that would need to report their destinations via smart phone to guarantee the practical value of optimization based on real-time collected demand against a base case defined as the average performance of all possible routes.

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