Quantum Monte Carlo for minimum energy structures

We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo that can be averaged to find precise structural minima while using inexpensive calculations with moderate statistical uncertainty. We demonstrate the applicability of the algorithm by minimizing the energy of the H2O-OH- complex and showing that the structural minima from quantum Monte Carlo calculations affect the qualitative behavior of the potential energy surface substantially.Comment: 7 pages, 4 figure

Design of experiment for the optimisation of deep reactive ion etching of silicon inserts for micro-fabrication

The following paper describes a design of experiments investigation of the deep reactive of pillar structures on a silicon wafer. The etched wafers would subsequently be used as masters for the fabrication of nickel mould inserts for microinjection moulding. Undercuts occur when the pillar base has a smaller cross-section than the apex of the pillar. They therefore affect tolerances of the subsequent nickel mould, its strength and its de-mouldability from the silicon form. The response measured in these experiments was the degree of undercut of micro-scale (10 μm x 10 μm x 40 μm, 5 μm x 5 μm x 40 μm and 2 μm x 2 μm x 40 μm) The literature suggests that gas pressure, platen power, gas flow rate, phase switching times and mask size can all affect the degree of undercut. After examination of this literature, and of manufacturers guidelines, three parameters were selected for experimental testing: platen power, C 4F 8 gas flow rate during the passivation phase and switching times. Switching times was found to be the only statistically significant parameter for both 10x10 μm and 5x5 μm pillars. The 2x2 μm pillars were not successfully replicated and could therefore not undergo statistical evaluation

Economic FAQs About the Internet

This is a set of Frequently Asked Questions (and answers) about the economic, institutional, and technological structure of the Internet. We describe the history and current state of the Internet, discuss some of the pressing economic and regulatory problems, and speculate about future developments.Internet, telecommunications, congestion pricing, National Information Infrastructure

THE IMPACT OF POST-FARMGATE VALUE-ADDING ON WESTERN CANADIAN AGRICULTURE

Agribusiness,

Australian Fathers\u27 Study: What influences paternal engagement with antenatal care?

This mixed-methods study explores factors associated with and levels of engagement of fathers in antenatal care. One hundred expectant fathers were recruited from antenatal clinics and community settings in Western Australia. They completed validated questionnaires. Eighty-three percent of expectant fathers reported a lack of engagement with antenatal care. Factors significantly associated with lack of engagement in multivariate analysis were working more than 40 hours a week and lack of adequate consultation by antenatal care staff. In qualitative analysis, 6 themes emerged in association with a lack of engagement. They were role in decision making, time pressures, the observer effect, lack of knowledge, barriers to attendance, and feeling unprepared or anxious. Care providers should involve fathers in consultations to improve paternal engagement

Application of Computable General Equilibrium Model to Derive Impacts of Surface Water Reallocation Policy

Resource /Energy Economics and Policy,

Identification of novel chondroitin proteoglycans in Caenorhabditis elegans: embryonic cell division depends on CPG-1 and CPG-2.

Vertebrates produce multiple chondroitin sulfate proteoglycans that play important roles in development and tissue mechanics. In the nematode Caenorhabditis elegans, the chondroitin chains lack sulfate but nevertheless play essential roles in embryonic development and vulval morphogenesis. However, assignment of these functions to specific proteoglycans has been limited by the lack of identified core proteins. We used a combination of biochemical purification, Western blotting, and mass spectrometry to identify nine C. elegans chondroitin proteoglycan core proteins, none of which have homologues in vertebrates or other invertebrates such as Drosophila melanogaster or Hydra vulgaris. CPG-1/CEJ-1 and CPG-2 are expressed during embryonic development and bind chitin, suggesting a structural role in the egg. RNA interference (RNAi) depletion of individual CPGs had no effect on embryonic viability, but simultaneous depletion of CPG-1/CEJ-1 and CPG-2 resulted in multinucleated single-cell embryos. This embryonic lethality phenocopies RNAi depletion of the SQV-5 chondroitin synthase, suggesting that chondroitin chains on these two proteoglycans are required for cytokinesis

Measures of Health-Related Quality of Life Outcomes in Pediatric Neurosurgery: Literature Review

Background Improving value in healthcare means optimizing outcomes and minimizing costs. The emerging pay-for-performance era requires understanding of the effect of healthcare services on health-related quality of life (HRQoL). Pediatric and surgical subspecialties have yet to fully integrate HRQoL measures into practice. The present study reviewed and characterized the HRQoL outcome measures across various pediatric neurosurgical diagnoses. Methods A literature review was performed by searching PubMed and Google Scholar with search terms such as “health-related quality of life” and “pediatric neurosurgery” and then including the specific pathologies for which a HRQoL instrument was found (e.g., “health-related quality of life” plus “epilepsy”). Each measurement was evaluated by content and purpose, relative strengths and weaknesses, and validity. Results We reviewed 68 reports. Epilepsy, brain tumor, cerebral palsy, spina bifida, hydrocephalus, and scoliosis were diagnoses found in reported studies that had used disease-specific HRQoL instruments. Information using general HRQoL instruments was also reported. Internal, test–retest, and/or interrater reliability varied across the instruments, as did face, content, concurrent, and/or construct validity. Few instruments were tested enough for robust reliability and validity. Significant variability was found in the usage of these instruments in clinical studies within pediatric neurosurgery. Conclusions The HRQoL instruments used in pediatric neurosurgery are currently without standardized guidelines and thus exhibit high variability in use. Clinicians should support the development and application of these methods to optimize these instruments, promote standardization of research, improve performance measures to reflect clinically modifiable and meaningful outcomes, and, ultimately, lead the national discussion in healthcare quality and patient-centered care

Thermodynamics predicts how confinement modifies hard-sphere dynamics

We study how confining the equilibrium hard-sphere fluid to restrictive one- and two-dimensional channels with smooth interacting walls modifies its structure, dynamics, and entropy using molecular dynamics and transition-matrix Monte Carlo simulations. Although confinement strongly affects local structuring, the relationships between self-diffusivity, excess entropy, and average fluid density are, to an excellent approximation, independent of channel width or particle-wall interactions. Thus, thermodynamics can be used to predict how confinement impacts dynamics.Comment: 4 pages, 4 figure