Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump

Over the past two years at the Materials and Process Simulation Center, we have been developing simulation approaches for studying the molecular nanomachine designs pioneered by Drexler and Merkle. These nanomachine designs, such as planetary gears and neon pump, are described with atomistic details and involve up to 10 000 atoms. With the Dreiding and universal force fields, we have optimized the structures of the two planetary gear designs and the neon pump. At the Fourth Foresight conference, we reported rotational impulse dynamics studies of the first and second generation designs of planetary gears undergoing very high-frequency rotational motions. We will explore stability of these designs in the lower frequency regimes which require long time simulations. We will report the molecular mechanics and molecular dynamics simulations performed on these model systems. We explore the following modes in these studies: (1) impulse mode; (2) constant angular velocity - perpetual rotation; (3) constant torque - acceleration from rest

How Users’ Perceptions of E‐Books Have Changed—Or Not: Comparing Parallel Survey Responses

This project focuses on comparing the results of two surveys conducted on e‐book usability at college and university libraries across the state of Florida. The first survey was carried out by librarians from the University of Florida in 2009 and provided benchmark responses for similar questions asked in a follow‐up survey completed in 2014. Results of the two surveys conducted five years apart are an enlightening snapshot of user feedback on e‐book usability, while providing insight on key issues and trends in e‐book use. In addition to measuring side‐by‐side results of the two Florida surveys, the paper frames this comparison in a broader context by drawing upon data taken from other surveys published on e‐book use in academic libraries

Calcium silicate and calcium hydroxide materials for pulp capping: biointeractivity, porosity, solubility and bioactivity of current formulations

AIM: The chemical-physical properties of novel and long-standing calcium silicate cements versus conventional pulp capping calcium hydroxide biomaterials were compared. METHODS: Calcium hydroxide-based (Calxyl, Dycal, Life, Lime-Lite) and calcium silicate-based (ProRoot MTA, MTA Angelus, MTA Plus, Biodentine, Tech Biosealer capping, TheraCal) biomaterials were examined. Calcium and hydroxyl ion release, water sorption, interconnected open pores, apparent porosity, solubility and apatite-forming ability in simulated body fluid were evaluated. RESULTS: All calcium silicate materials released more calcium. Tech Biosealer capping, MTA Plus gel and Biodentine showed the highest values of calcium release, while Lime-Lite the lowest. All the materials showed alkalizing activity except for Life and Lime-Lite. Calcium silicate materials showed high porosity values: Tech Biosealer capping, MTA Plus gel and MTA Angelus showed the highest values of porosity, water sorption and solubility, while TheraCal the lowest. The solubility of water-containing materials was higher and correlated with the liquid-to-powder ratio. Calcium phosphate (CaP) deposits were noted on materials surfaces after short aging times. Scant deposits were detected on Lime-Lite. A CaP coating composed of spherulites was detected on all calcium silicate materials and Dycal after 28 days. The thickness, continuity and Ca/P ratio differed markedly among the materials. MTA Plus showed the thickest coating, ProRoot MTA showed large spherulitic deposits, while TheraCal presented very small dense spherulites. CONCLUSIONS: calcium silicate-based cements are biointeractive (ion-releasing) bioactive (apatite-forming) functional biomaterials. The high rate of calcium release and the fast formation of apatite may well explain the role of calcium silicate biomaterials as scaffold to induce new dentin bridge formation and clinical healing

Ultraviolet surface plasmon-mediated low temperature hydrazine decomposition

Conventional methods require elevated temperatures in order to dissociate high-energy nitrogen bonds in precursor molecules such as ammonia or hydrazine used for nitride film growth. We report enhanced photodissociation of surface-absorbed hydrazine (N_2H_4) molecules at low temperature by using ultraviolet surface plasmons to concentrate the exciting radiation. Plasmonic nanostructured aluminum substrates were designed to provide resonant near field concentration at λ = 248 nm (5 eV), corresponding to the maximum optical cross section for hydrogen abstraction from N_2H_4. We employed nanoimprint lithography to fabricate 1 mm × 1 mm arrays of the resonant plasmonic structures, and ultraviolet reflectance spectroscopy confirmed resonant extinction at 248 nm. Hydrazine was cryogenically adsorbed to the plasmonic substrate in a low-pressure ambient, and 5 eV surface plasmons were resonantly excited using a pulsed KrF laser. Mass spectrometry was used to characterize the photodissociation products and indicated a 6.2× overall enhancement in photodissociation yield for hydrazine adsorbed on plasmonic substrates compared with control substrates. The ultraviolet surface plasmon enhanced photodissociation demonstrated here may provide a valuable method to generate reactive precursors for deposition of nitride thin film materials at low temperatures

Electron-hydrogen scattering in Faddeev-Merkuriev integral equation approach

Electron-hydrogen scattering is studied in the Faddeev-Merkuriev integral equation approach. The equations are solved by using the Coulomb-Sturmian separable expansion technique. We present $S$- and $P$-wave scattering and reactions cross sections up to the $H(n=4)$ threshold.Comment: 2 eps figure

Geometric entanglement from matrix product state representations

An efficient scheme to compute the geometric entanglement per lattice site for quantum many-body systems on a periodic finite-size chain is proposed in the context of a tensor network algorithm based on the matrix product state representations. It is systematically tested for three prototypical critical quantum spin chains, which belong to the same Ising universality class. The simulation results lend strong support to the previous claim [Q.-Q. Shi, R. Or\'{u}s, J. O. Fj{\ae}restad, and H.-Q. Zhou, New J. Phys \textbf{12}, 025008 (2010); J.-M. St\'{e}phan, G. Misguich, and F. Alet, Phys. Rev. B \textbf{82}, 180406R (2010)] that the leading finite-size correction to the geometric entanglement per lattice site is universal, with its remarkable connection to the celebrated Affleck-Ludwig boundary entropy corresponding to a conformally invariant boundary condition.Comment: 4+ pages, 3 figure

The evolution and ecology of land ownership

Land ownership norms play a central role in social-ecological systems, and have been studied extensively as a component of ethnographies. Yet only recently has the distribution of land ownership norms across cultures been examined from evolutionary and ecological perspectives. Here we incorporate evolutionary and macroecological modelling to test associations between land ownership norms and environmental, subsistence, and cultural contact predictors for societies in the Bantu language family. We find that Bantu land ownership norms likely evolved on a unilinear trajectory, but not necessarily one requiring consistent increase in exclusivity as suggested by prior theory. Our macroecological analyses suggest that Bantu societies are more likely to have some form of ownership when their neighbors also do. We also find an effect of environmental productivity, supporting resource defensibility theory, which posits that land ownership is more likely where productivity is predictable. We find less support for a proposed link between agricultural intensification and land ownership. Overall, we demonstrate the value of combining analytical approaches from evolution and ecology to test diverse hypotheses on land ownership across a range of disciplines.1. Introduction 2. Materials and methods 2.1 Data 2.2 Phylogenetic analyses of evolution of land ownership 2.3 Multi-model inference of drivers of spatial patterns in land ownership 3. Results 3.1 Evolutionary trajectories of land ownership 3.2 Drivers of spatial variation in land ownership 4. Discussio

Cardiometabolic Plasticity in Response to a Short-Term Diet and Exercise Intervention in Young Hispanic and NonHispanic White Adults

BACKGROUND: Young adult Mexican Americans (MA) exhibit lower insulin sensitivity (Si) than nonHispanic whites (NHW), even when controlling for fitness and adiposity. It is unclear if MA are as responsive to the same lifestyle intervention as NHW. OBJECTIVE: We developed a model to examine cardiometabolic plasticity (i.e., changes in Si and plasma lipids) in MA compared to NHW adults in response to a diet-exercise intervention. DESIGN: Sedentary subjects (20 NHW: 11F, 9M, 23.0 y, 25.5 kg/m(2); 17 MA: 13F, 4M, 22.7 y, 25.4 kg/m(2)) consumed their habitual diets and remained sedentary for 7 days, after which fasting blood samples were obtained, and a 3-h intravenous glucose tolerance test (IVGTT) was performed with the insulin area under the curve (IAUC) used to estimate Si. Subjects then completed a 7-day diet/exercise intervention (diet: low saturated fat, low added sugar, high fiber; exercise: cycling, six total sessions lasting 40-45 min/session at 65% VO(2) max). Pre-intervention tests were repeated. RESULTS: Pre intervention IAUC was 28% higher (p<0.05) in MA (IAUC pre  =  2298 µU*180 min/mL) than in NHW (IAUC = 1795 µU*180 min/mL). Following the intervention, there was a significant reduction in IAUC in MA (29%) and NHW (32%), however, the IAUC remained higher (p<0.05) for MA (post  = 1635 µU*180 min/mL) than for NHW (post = 1211 µU*180 min/mL). Pre test plasma lipids were not different in MA compared to NHW. Plasma cholesterol and TG concentrations significantly improved in both groups, but concentrations of low density lipoprotein-cholesterol and small dense LDL particles significantly improved only in the NHW. CONCLUSION: With a short-term diet-exercise intervention, the magnitude of improvements in Si and serum cholesterol and TG in Hispanics are similar to those in NHW. However, because at the outset MA were less insulin sensitive compared to NHW, within the short timeframe studied the ethnic gap in insulin sensitivity remained

Diseño de procedimientos para la calibración de ventiladores pulmonares

En el contenido de éste artículo se hace referencia al procedimiento de calibración de ventiladores pulmonares; procedimiento para el cual no existe una norma técnica específica y que el Laboratorio de Metrología – Variables Eléctricas diseñó para implementarlo en la prestación de servicios de calibración en el área de equipo electromédico a las diferentes entidades prestadoras de servicios de salud