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The primary goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. The challenge focused on the adsorption of perfluorohexane in the activated carbon standard BAM-P109. Entrants were challenged to predict the adsorption of perfluorohexane in the activated carbon at a temperature of 273 K and at relative pressures of 0.1, 0.3, and 0.6. The relative pressure (P/Po) is defined as that relative to the bulk saturation pressure predicted by the fluid model at a given temperature (273 K in this case). The predictions were judged by comparison to a set of experimentally determined values, which are published here for the first time and were not disclosed to the entrants prior to the challenge. Benchmark experimental studies, described herein, were also carried out and provided to entrants in order to aid in the development of new force fields and simulation methods to be employed in the challenge. These studies included argon, carbon dioxide, and water adsorption in the BAM-P109 activated carbon as well as X-ray diffraction, X-ray microtomography, photoelectron spectroscopy, and atomic emission spectroscopy studies of BAM-P109. Several concurrent studies were carried out for the BAM-P108 activated carbon. These are included in the current manuscript for comparison.

The goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. In particular, the eighth challenge focused on the adsorption of perfluorohexane in the activated carbon BAM-P109. Entrants were challenged to predict the adsorption in the carbon at 273 K and relative pressures of 0.1, 0.3, and 0.6. The predictions were judged by comparison with a benchmark set of experimentally determined values. Overall, good agreement and consistency were found between the predictions of most entrants.

The hydrophobic hydration in a series of hydrocarbons is probed by using molecular dynamics simulations. The solutes considered range from methane to octane. Examination of the shapes of the hydration shell suggests that there is no single stable structure surrounding these solutes. The structure of the water molecules around the solute is not significantly perturbed, even for octane, and the hydrogen bond network is essentially preserved. The solutes are accommodated in the voids of the tetrahedral network of water in such a way as to leave the local environment almost intact. The hydrophobic hydration arises primarily because of the plasticity of the hydrogen bond network. Even for octane we find very little evidence for water-mediated interactions between nonbonded carbon atoms, leading us to suggest that the transition to globular conformations can only occur for very long, linear hydrocarbon chains.

We measured the radiation tolerance of commercially available diamonds grown by the Chemical Vapor Deposition process by measuring the charge created by a 120 GeV hadron beam in a 50 μm pitch strip detector fabricated on each diamond sample before and after irradiation. We irradiated one group of samples with 70 MeV protons, a second group of samples with fast reactor neutrons (defined as energy greater than 0.1 MeV), and a third group of samples with 200 MeV pions, in steps, to (8.8±0.9) × 1015 protons/cm2, (1.43 ± 0.14) × 1016 neutrons/cm2, and (6.5 ± 1.4) × 1014 pions/cm2, respectively. By observing the charge induced due to the separation of electron–hole pairs created by the passage of the hadron beam through each sample, on an event-by-event basis, as a function of irradiation fluence, we conclude all datasets can be described by a first-order damage equation and independently calculate the damage constant for 70 MeV protons, fast reactor neutrons, and 200 MeV pions. We find the damage constant for diamond irradiated with 70 MeV protons to be 1.62 ± 0.07(stat) ± 0.16(syst) × 10–18 cm2/(p μm), the damage constant for diamond irradiated with fast reactor neutrons to be 2.65 ± 0.13(stat) ± 0.18(syst) × 10–18 cm2/(n μm), and the damage constant for diamond irradiated with 200 MeV pions to be 2.0 ± 0.2(stat) ± 0.5(syst) × 10–18 cm2/(π μm). The damage constants from this measurement were analyzed together with our previously published 24 GeV proton irradiation and 800 MeV proton irradiation damage constant data to derive the first comprehensive set of relative damage constants for Chemical Vapor Deposition diamond. We find 70 MeV protons are 2.60 ± 0.29 times more damaging than 24 GeV protons, fast reactor neutrons are 4.3 ± 0.4 times more damaging than 24 GeV protons, and 200 MeV pions are 3.2 ± 0.8 more damaging than 24 GeV protons. We also observe the measured data can be described by a universal damage curve for all proton, neutron, and pion irradiations we performed of Chemical Vapor Deposition diamond. Finally, we confirm the spatial uniformity of the collected charge increases with fluence for polycrystalline Chemical Vapor Deposition diamond, and this effect can also be described by a universal curve.

The prosecution and development of a particular technique for the measurement of the mean lifetimes of states containing heavy quarks are presented. The technique employs a novel active target consisting of about a million individual channels of $\\rm Ce\\sb2O\\sb3$ doped glass scintillating fiber-optic waveguides coupled to efficient single-photon imaging and recording hardware. Events occurring in the scintillating fiber matrix are imaged optically and stored electronically. The principles and details of operation of glass scintillators, fiber waveguides, electro-optic image intensification, and high-speed data acquisition and monitoring are described. Data taken in the context of a variety of test beams and Fermilab Experiment E687 are analyzed for detector performance characteristics. Extensive work on image event analysis and reconstruction is reported, and results from visual and electronic algorithms performing tracking and vertexing are summarized. Finally, a critique of this technique is presented.

Gibbs made extensive use of geometrical concepts in his development of thermodynamics. In this talk we examine the use of geometrical ideas to clarify our understanding of the thermodynamics of fluids in the vicinity of the critical point. The influence of Gibbs on recent developments in the study of critical phenomena is emphasized.

This chapter contains sections titled: Introduction Properties of Neat Water Systems Intermolecular Interactions Model Considerations Molecular Models Concluding Remarks Acknowledgments

We present molecular dynamics results for a two component, two-dimensional Lennard-Jones supercooled liquid near the glass transition. We find that the supercooled liquid is spatially heterogeneous and that there are long-lived clusters whose size distribution satisfies a scaling relation up to a cutoff. The similarity of several properties of the supercooled liquid to those of a mean-field glass-forming fluid near the spinodal suggests that the glass transition in the supercooled liquid is associated with an underlying thermodynamic instability.

SummaryFracture liaison service linked to an emergency department database effectively identifies patients with OP, improves best practice care, reduces recurrent fractures, and improves quality of life (QoL). The next step is to establish cost-effectiveness. This should be seen as the standard model of care.IntroductionThe Western Australian Osteoporosis Model of Care recommends implementation of a fracture liaison service (FLS) to manage patients with minimal trauma fractures (MTFs). This study evaluates the efficacy of a FLS linked to a tertiary hospital emergency department information system (EDIS) in reducing recurrent fractures.MethodsPatients aged ≥ 50 years with MTF identified from EDIS were invited to the FLS. Patient outcomes were compared to routine care (retrospective group—same hospital, and prospective group—other hospital) at 3- and 12-month follow-up.ResultsTwo hundred forty-one of 376 (64.1%) eligible patients participated in the FLS with 12 months of follow-up. Absolute risk of recurrent MTF at 12 months was reduced by 9.2 and 10.2% compared with the prospective and retrospective controls, respectively. After age/sex adjustment, FLS participants had less MTF at 12 months vs. the retrospective controls, OR 0.38 (95%CI 0.18–0.79), but not the prospective controls, OR 0.40 (95%CI 0.16–1.01). FLS patients were more likely to receive the ‘best practice’ care, i.e. awareness of osteoporosis, investigations, and treatment (all p < 0.05). ‘Fallers’ (OR 0.48 (95%CI 0.24, 0.96)) and fall rates were lower in the FLS (p = 0.001) compared to the prospective control. FLS experienced the largest improvement in QoL from 3 to 12 months as measured by the EuroQoL 5-domain (EQ-5D) UK weighted score (+ 15 vs. − 11 vs. − 16%, p < 0.001) and EQ-5D Health State visual analogue scale (+ 29 vs. − 2 vs. + 1%, p < 0.001).ConclusionPatients managed in a linked EDIS-FLS were more likely to receive the ‘best practice’ care and had lower recurrent MTF and improved QoL.

Vascular interventions result in the disruption of the tunica intima and the exposure of sub-endothelial matrix proteins. Nanoparticles designed to bind to these exposed matrices could provide targeted drug delivery systems aimed at inhibiting dysfunctional vascular remodeling and improving intervention outcomes. Here, we present the progress in the development of targeted liposomal nanocarriers designed for preferential collagen IV binding under simulated static vascular flow conditions. PEGylated liposomes (PLPs), previously established as effective delivery systems in vascular cells types, served as non-targeting controls. Collagen-targeting liposomes (CT-PLPs) were formed by conjugating established collagen-binding peptides to modified lipid heads via click chemistry (CTL), and inserting them at varying mol% either at the time of PLP assembly or via micellar transfer. All groups included fluorescently labeled lipid species for imaging and quantification. Liposomes were exposed to collagen IV matrices statically or via hemodynamic flow, and binding was measured via fluorometric analyses. CT-PLPs formed with 5 mol% CTL at the time of assembly demonstrated the highest binding affinity to collagen IV under static conditions, while maintaining a nanoparticle characterization profile of ~50 nm size and a homogeneity polydispersity index (PDI) of ~0.2 favorable for clinical translation. When liposomes were exposed to collagen matrices within a pressurized flow system, empirically defined CT-PLPs demonstrated significant binding at shear stresses mimetic of physiological through pathological conditions in both the venous and arterial architectures. Furthermore, when human saphenous vein explants were perfused with liposomes within a closed bioreactor system, CT-PLPs demonstrated significant ex vivo binding to diseased vascular tissue. Ongoing studies aim to further develop CT-PLPs for controlled targeting in a rodent model of vascular injury. The CT-PLP nanocarriers established here show promise as the framework for a spatially controlled delivery platform for future application in targeted vascular therapeutics.