Freezing line of the Lennard-Jones fluid: a Phase Switch Monte Carlo study

We report a Phase Switch Monte Carlo (PSMC) method study of the freezing line of the Lennard-Jones (LJ) fluid. Our work generalizes to soft potentials the original application of the method to hard sphere freezing, and builds on a previous PSMC study of the LJ system by Errington (J. Chem. Phys. {\bf 120}, 3130 (2004)). The latter work is extended by tracing a large section of the Lennard-Jones freezing curve, the results for which we compare to a previous Gibbs-Duhem integration study. Additionally we provide new background regarding the statistical mechanical basis of the PSMC method and extensive implementation details.Comment: 18 pages, 6 figure

Wind Climatology at 87 km above the Rocky Mountains at Bear Lake Observatory--Fabry-Perot Observations of OH

This paper presents the neutral -wind climatology at approximately 87-km 53 altitude from Utah State University\u27s Bear Lake Observatory (BLO). a mid-latitude site 54 situated in the middle of the Rocky Mountains. The winds were determined using a very 55 sensitive Fabry-Perot interferometer (FPI) observing the OH Me inel (6-2) PI (3) line al 56 843 nm. The climatology. determined from monthly averages of the nightly evolution of 57 the geographic meridional and zonal wind components over forty· five months, has three 58 distinct seasonal patterns: winter (November- February), summer (May-Jul y), and late 59 Slimmer (August and September). The background zonal wind is eastward the whole year 60 except March and April. The background meridional wind is northward in winter and 61 southward during the rest of the year. In late summer. the winds exhibit a very strong 62 semidiurnal tidal variation almost every night. In summer, they exhibit a similar tidal 63 variation on enough nights that a semi diurnal pattern appears in the climatology. In 64 winter. the nighHo·night variability is so great that little structure is evident in the 65 climatology . These winds are compared to those from other techniques or sites: ~l 66 observations from UARS. FPI observations from Michigan, and MF radar observations. 67 While generally agreeing in relative amplitudes and i.n phase. differences do exist. 68 especially the weak semidiurnal tide at BLO in winter and a greatly reduced {tide at spring 69 equinox compared to late summer. It is likely that these differences arise from the 2 70 topographical generation of gravity waves by winds flowing over the Rocky Mountains. 71 The tidal variations are also compared to results from the global-scale wave model 72 (GSWM): our semidiurnal amplitudes arc considerably bigger except in winter, and our 73 phases vary from showing very good agreement in July, fair agreement in April and 74 January, and disagreement in October. These large differences may be evidence that 11011 - 75 linear effects are more important than realized. The behavior of the background winds is 76 consistent with different populations of gravity waves reaching 87 km in summer and 77 winter. The behavior of the semidiurnal tidal variation is consistent\u27 with a strong 78 interaction between the tidal and gravity·wave wind fields, and is consistent with the 79 different summer and Winter gravity wave population s, and with a fall· spring asymmetry 80 characterized by much weaker gravity wave sources in late summer than near spring 81 equinox

Guidelines for Designing Small-Scale Carbon Dioxide Enhanced Oil Recovery and Storage Pilot Projects

Commercial-scale enhanced oil recovery (EOR) pilots are designed for a few years of operation, with a relatively large volume of CO2 injected into several wells or patterns. The objective is to have direct field measurements of CO2 EOR and net/gross utilization and storage. Conversely, smaller, publicly funded, research-focused pilots target the collection of reservoir and production information over a shorter period on a limited budget and must rely on making CO2 EOR and storage estimates based on calibrated model projections. Moreover, many small-scale pilots are conducted where no infrastructure exists for CO2 delivery or injection via pipeline, leaving these pilots with a different set of operational requirements than a commercial project in a traditional CO2 EOR geographical area, such as West Texas. The Midwest Geological Sequestration Consortium (MGSC) conducted four small-scale CO2 storage pilot projects—three EOR and one enhanced coal bed methane (ECBM)—in the Illinois Basin. From these projects, guidelines were developed for site screening, selecting, and designing a CO2 storage research pilot that uses truck-delivered CO2, beginning with site selection and proceeding to the point of pilot start-up. The MGSC CO2 EOR pilots involved adapting developed sites at mature oil fields to the needs of a CO2 EOR project by installing portable CO2 injection and production equipment at the site. Geologic and reservoir modeling was conducted for all selected sites by using existing data to predict CO2 EOR and storage and the behavior of injected and in situ gas, oil, and CO2. Additionally, proper preparation ensured an effective monitoring, verification, and accounting program, which made it possible to safeguard the environmental health of the site and track the fate of the injected CO2. Although the research pilot guidelines in this paper are based on the MGSC CO2 EOR and ECBM pilots, these guidelines are also applicable to CO2 injection into brine-saturated formations.U.S. Department of Energy through the National Energy Technology Laboratory (NETL) via the Regional Carbon Sequestration Partnership Program (contract number DE-FC26-05NT42588)Illinois Department of Commerce and Economic Opportunity, Office of Coal Development through the Illinois Clean Coal Institute (cost share agreement)Commonwealth of Kentucky, through the Kentucky Consortium for Carbon Storage (KYCCS) at the University of Kentucky, LexingtonOpe

Reaction-diffusion dynamics: confrontation between theory and experiment in a microfluidic reactor

We confront, quantitatively, the theoretical description of the reaction-diffusion of a second order reaction to experiment. The reaction at work is \ca/CaGreen, and the reactor is a T-shaped microchannel, 10 $\mu$m deep, 200 $\mu$m wide, and 2 cm long. The experimental measurements are compared with the two-dimensional numerical simulation of the reaction-diffusion equations. We find good agreement between theory and experiment. From this study, one may propose a method of measurement of various quantities, such as the kinetic rate of the reaction, in conditions yet inaccessible to conventional methods

Changing Beliefs about Trauma: A Qualitative Study of Cognitive Processing Therapy

Background: Controlled qualitative methods complement quantitative treatment outcome research and enable a more thorough understanding of the effects of therapy and the suspected mechanisms of action. Aims: Thematic analyses were used to examine outcomes of cognitive processing therapy (CPT) for posttraumatic stress disorder (PTSD) in a randomized controlled trial of individuals diagnosed with military-related PTSD ( n = 15). Method: After sessions 1 and 11, participants wrote “impact statements” describing their appraisals of their trauma and beliefs potentially impacted by traumatic events. Trained raters coded each of these statements using a thematic coding scheme. Results: An analysis of thematic coding revealed positive changes over the course of therapy in participants’ perspective on their trauma and their future, supporting the purported mechanisms of CPT. Conclusion: Implications of this research for theory and clinical practice are discussed

The properties of fully flexible Lennard-Jones chains in the solid phase: Wertheim theory and simulation

NpT ensemble Monte Carlo simulations were performed for fully flexible Lennard-Jones chains in the solid phase. The bond length between monomers within the chains is fixed to $L=\sigma$ and the molecule is free to adopt any configuration. The solid structure of fully flexible chains is obtained by randomly locating the bonds of the chain within a face centered cubic close packed arrangement of atoms. For fully flexible chains it is believed that the stable solid phase is disordered. Such a solid is considered in this work. Computer simulations were performed for chains with $m=3, 4$ and 5 monomer units, and results were obtained for the equation of state and internal energy of the chains. An extension of Wertheim's TPT1 to the solid phase of Lennard-Jones chains (C.Vega, F.J.Blas and A.Galindo, J.Chem.Phys.,{\bf 116},7645,2002) has been proposed recently. The simulation results of this work provide a check on the performance of this theory. It is found that Wertheim's TPT1 successfully predicts the equation of state and internal energies of fully flexible LJ chains in the solid phase. Finally, a rigid LJ chain in a linear configuration has been considered. Computer simulations were also performed for the rigid chain in an ordered solid structure. It is found that fully flexible and linear rigid chains present quite different equations of state and different thermodynamic properties in the solid phase.Comment: PrEprint of the paper published in Molecular Physics volume 101, pp. 2241-2255 (2003

Capillary condensation in disordered porous materials: hysteresis versus equilibrium behavior

We study the interplay between hysteresis and equilibrium behavior in capillary condensation of fluids in mesoporous disordered materials via a mean-field density functional theory of a disordered lattice-gas model. The approach reproduces all major features observed experimentally. We show that the simple van der Waals picture of metastability fails due to the appearance of a complex free-energy landscape with a large number of metastable states. In particular, hysteresis can occur both with and without an underlying equilibrium transition, thermodynamic consistency is not satisfied along the hysteresis loop, and out-of-equilibrium phase transitions are possible.Comment: 4 pages, 4 figure

Far-Infrared Blocked Impurity Band Detector Development

DRS Sensors & Targeting Systems, supported by detector materials supplier Lawrence Semiconductor Research Laboratory, is developing far-infrared detectors jointly with NASA Langley under the Far-IR Detector Technology Advancement Partnership (FIDTAP). The detectors are intended for spectral characterization of the Earth's energy budget from space. During the first year of this effort we have designed, fabricated, and evaluated pilot Blocked Impurity Band (BIB) detectors in both silicon and germanium, utilizing pre-existing customized detector materials and photolithographic masks. A second-year effort has prepared improved silicon materials, fabricated custom photolithographic masks for detector process, and begun detector processing. We report the characterization results from the pilot detectors and other progress

Reference genome-independent assessment of mutation density using restriction enzyme-phased sequencing

<p>Abstract</p> <p>Background</p> <p>The availability of low cost sequencing has spurred its application to discovery and typing of variation, including variation induced by mutagenesis. Mutation discovery is challenging as it requires a substantial amount of sequencing and analysis to detect very rare changes and distinguish them from noise. Also challenging are the cases when the organism of interest has not been sequenced or is highly divergent from the reference.</p> <p>Results</p> <p>We describe the development of a simple method for reduced representation sequencing. Input DNA was digested with a single restriction enzyme and ligated to Y adapters modified to contain a sequence barcode and to provide a compatible overhang for ligation. We demonstrated the efficiency of this method at SNP discovery using rice and arabidopsis. To test its suitability for the discovery of very rare SNP, one control and three mutagenized rice individuals (1, 5 and 10 mM sodium azide) were used to prepare genomic libraries for Illumina sequencers by ligating barcoded adapters to <it>NlaIII </it>restriction sites. For genome-dependent discovery 15-30 million of 80 base reads per individual were aligned to the reference sequence achieving individual sequencing coverage from 7 to 15×. We identified high-confidence base changes by comparing sequences across individuals and identified instances consistent with mutations, i.e. changes that were found in a single treated individual and were solely GC to AT transitions. For genome-independent discovery 70-mers were extracted from the sequence of the control individual and single-copy sequence was identified by comparing the 70-mers across samples to evaluate copy number and variation. This <it>de novo </it>"genome" was used to align the reads and identify mutations as above. Covering approximately 1/5 of the 380 Mb genome of rice we detected mutation densities ranging from 0.6 to 4 per Mb of diploid DNA depending on the mutagenic treatment.</p> <p>Conclusions</p> <p>The combination of a simple and cost-effective library construction method, with Illumina sequencing, and the use of a bioinformatic pipeline allows practical SNP discovery regardless of whether a genomic reference is available.</p

Canopy nitrogen, carbon assimilation, and albedo in temperate and boreal forests: Functional relations and potential climate feedbacks

The availability of nitrogen represents a key constraint on carbon cycling in terrestrial ecosystems, and it is largely in this capacity that the role of N in the Earth\u27s climate system has been considered. Despite this, few studies have included continuous variation in plant N status as a driver of broad-scale carbon cycle analyses. This is partly because of uncertainties in how leaf-level physiological relationships scale to whole ecosystems and because methods for regional to continental detection of plant N concentrations have yet to be developed. Here, we show that ecosystem CO2 uptake capacity in temperate and boreal forests scales directly with whole-canopy N concentrations, mirroring a leaf-level trend that has been observed for woody plants worldwide. We further show that both CO2 uptake capacity and canopy N concentration are strongly and positively correlated with shortwave surface albedo. These results suggest that N plays an additional, and overlooked, role in the climate system via its influence on vegetation reflectivity and shortwave surface energy exchange. We also demonstrate that much of the spatial variation in canopy N can be detected by using broad-band satellite sensors, offering a means through which these findings can be applied toward improved application of coupled carbon cycle–climate models