C−\mathcal {C}-IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids

We present a coarse-graining strategy that we test for aqueous mixtures. The method uses pair-wise cumulative coordination as a target function within an iterative Boltzmann inversion (IBI) like protocol. We name this method coordination iterative Boltzmann inversion ($\mathcal {C}-$IBI). While the underlying coarse-grained model is still structure based and, thus, preserves pair-wise solution structure, our method also reproduces solvation thermodynamics of binary and/or ternary mixtures. Additionally, we observe much faster convergence within $\mathcal {C}-$IBI compared to IBI. To validate the robustness, we apply $\mathcal {C}-$IBI to study test cases of solvation thermodynamics of aqueous urea and a triglycine solvation in aqueous urea

Polymers near Metal Surfaces: Selective Adsorption and Global Conformations

We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties a suitably coarse grained bead spring model is simulated by molecular dynamics (MD) methods with model parameters directly derived from quantum chemical calculations. The surface interactions are parameterized and incorporated by extensive quantum mechanical density functional calculations using the Car-Parrinello method. We find strong chemisorption of chain ends, resulting in significant modifications of the melt composition when compared to an inert wall.Comment: 8 pages, 3 figures (2 color), 1 tabl

Effects of Accelerated Weathering on Architectural Laminated Glass in a Windstorm Environment

An experimental study was conducted to assess the serviceability and ultimate limit state behavior of a fully glazed architectural laminated glass system under accelerated weathering conditions. Glazed specimens included heat-strengthened laminated glass with a low-emissivity, metallic solar coating on one glass surface next to the polyvinyl butyral interlayer. The laminated glass units were anchored to the aluminum curtain wall frame with a perimeter anchor bead of medium-modulus structural silicone sealant. Accelerated weathering was performed in a manner similar to the provisions of ASTM E773-88 and E774-92. All specimens (weathered and unweathered) were then subjected to a severe windstorm simulation test, i.e., windborne missile impacts followed by an extensive positive/negative pressure spectrum. Results indicated that the accelerated weathering had demonstrable effects on both the PVB laminated glass and the structural silicone anchor bead. However, complete resistance to glass fallout during the pressure spectrum was achieved when the inboard glass ply remained unbroken after completion of the windborne missile impacts

The X-33 Extended Flight Test Range

Development of an extended test range, with range instrumentation providing continuous vehicle communications, is required to flight-test the X-33, a scaled version of a reusable launch vehicle. The extended test range provides vehicle communications coverage from California to landing at Montana or Utah. This paper provides an overview of the approaches used to meet X-33 program requirements, including using multiple ground stations, and methods to reduce problems caused by reentry plasma radio frequency blackout. The advances used to develop the extended test range show other hypersonic and access-to-space programs can benefit from the development of the extended test range

Evaluation of a measles vaccine campaign by oral-fluid surveys in a rural Kenyan district: interpretation of antibody prevalence data using mixture models

We evaluated the effectiveness of a measles vaccine campaign in rural Kenya, based on oral-fluid surveys and mixture-modelling analysis. Specimens were collected from 886 children aged 9 months to 14 years pre-campaign and from a comparison sample of 598 children aged 6 months post-campaign. Quantitative measles-specific antibody data were obtained by commercial kit. The estimated proportions of measles-specific antibody negative in children aged 0–4, 5–9 and 10–14 years were 51%, 42% and 27%, respectively, pre- campaign and 18%, 14% and 6%, respectively, post-campaign. We estimate a reduction in the proportion susceptible of 65–78%, with ~85% of the population recorded to have received vaccine. The proportion of ‘weak’ positive individuals rose from 35% pre-campaign to 54% post-campaign. Our results confirm the effectiveness of the campaign in reducing susceptibility to measles and demonstrate the potential of oral-fluid studies to monitor the impact of measles vaccination campaigns

Coexistence of ferromagnetism and superconductivity in the hybrid ruthenate-cuprate compound RuSr_2GdCu_2O_8 studied by muon spin rotation (\mu SR) and DC-magnetization

We have investigated the magnetic and the superconducting properties of the hybrid ruthenate-cuprate compound RuSr_{2}GdCu_{2}O_{8} by means of zero-field muon spin rotation- (ZF-$\mu$SR) and DC magnetization measurements. The DC-magnetisation data establish that this material exhibits ferromagnetic order of the Ru-moments ($\mu (Ru) \approx 1 \mu_{B}$) below T_{Curie} = 133 K and becomes superconducting at a much lower temperature T_c = 16 K. The ZF-$\mu$SR experiments indicate that the ferromagnetic phase is homogeneous on a microscopic scale and accounts for most of the sample volume. They also suggest that the magnetic order is not significantly modified at the onset of superconductivity.Comment: improved version submitted to Phys. Rev.

Discovery and Differential Processing of HLA Class II-Restricted Minor Histocompatibility Antigen LB-PIP4K2A-1S and Its Allelic Variant by Asparagine Endopeptidase

Minor histocompatibility antigens are the main targets of donor-derived T-cells after allogeneic stem cell transplantation. Identification of these antigens and understanding their biology are a key requisite for more insight into how graft vs. leukemia effect and graft vs. host disease could be separated. We here identified four new HLA class II-restricted minor histocompatibility antigens using whole genome association scanning. For one of the new antigens, i.e., LB-PIP4K2A-1S, we measured strong T-cell recognition of the donor variant PIP4K2A-1N when pulsed as exogenous peptide, while the endogenously expressed variant in donor EBV-B cells was not recognized. We showed that lack of T-cell recognition was caused by intracellular cleavage by a protease named asparagine endopeptidase (AEP). Furthermore, microarray gene expression analysis showed that PIP4K2A and AEP are both ubiquitously expressed in a wide variety of healthy tissues, but that expression levels of AEP were lower in primary acute myeloid leukemia (AML). In line with that, we confirmed low activity of AEP in AML cells and demonstrated that HLA-DRB1*03:01 positive primary AML expressing LB-PIP4K2A-1S or its donor variant PIP4K2A-1N were both recognized by specific T-cells. In conclusion, LB-PIP4K2A-1S not only represents a novel minor histocompatibility antigen but also provides evidence that donor T-cells after allogeneic stem cell transplantation can target the autologous allelic variant as leukemia-associated antigen. Furthermore, it demonstrates that endopeptidases can play a role in cell type-specific intracellular processing and presentation of HLA class II-restricted antigens, which may be explored in future immunotherapy of AML

Heat capacity of α\alpha-GaN: Isotope Effects

Until recently, the heat capacity of GaN had only been measured for polycrystalline powder samples. Semiempirical as well as \textit{first-principles} calculations have appeared within the past few years. We present in this article measurements of the heat capacity of hexagonal single crystals of GaN in the 20-1400K temperature range. We find that our data deviate significantly from the literature values for polycrystalline materials. The dependence of the heat capacity on the isotopic mass has also been investigated recently for monatomic crystals such as diamond, silicon, and germanium. Multi-atomic crystals are expected to exhibit a different dependence of these heat capacities on the masses of each of the isotopes present. These effects have not been investigated in the past. We also present \textit{first-principles} calculations of the dependence of the heat capacities of GaN, as a canonical binary material, on each of the Ga and N masses. We show that they are indeed different, as expected from the fact that the Ga mass affects mainly the acoustic, that of N the optic phonons. It is hoped that these calculations will encourage experimental measurements of the dependence of the heat capacity on isotopic masses in binary and more complex semiconductors.Comment: 12 pages, 5 Figures, submitted to PR

The Role of Personality and Team-Based Product Dissection on Fixation Effects

D esign fixation has been found to be complex in its definition and expression, but it plays an important role in design idea generation. Identifying the factors that influence fixation is crucial in understanding how to enhance the design process and reduce the negative effects of fixation. One way to potentially mitigate fixation is through product dissection activities since this activity has been shown to increase creativity and design space exploration in engineering design. However, product dissection has not been studied in the context of design fixation, so it is unclear if, or how, this type of activity influences fixation. Additionally, although prior work studied product dissection in a team environment, it did not examine how individual factors such as personality attributes influence one’s involvement or exposure to the activity. Therefore, this study explores the role of product dissection and personality traits on design fixation in an engineering design classroom setting. Our results show that product dissection can reduce fixation effects when students are actively engaged in the activity. However, individual personality attributes can influence one\u27s engagement in a team-based dissection activity and thus, can serve to reduce the positive impact of product dissection. These findings demonstrate a relationship between personality and active engagement in product dissection activities, and also indicate product dissection as a way to mitigate fixation effects in engineering design education. The results from this study can be used to enhance our understanding of the design process, and help reduce fixation effects in the engineering classroom