Polyatomic molecular Dirac-Hartree-Fock calculations with Gaussian basis sets

Numerical methods have been used successfully in atomic Dirac-Hartree-Fock (DHF) calculations for many years. Some DHF calculations using numerical methods have been done on diatomic molecules, but while these serve a useful purpose for calibration, the computational effort in extending this approach to polyatomic molecules is prohibitive. An alternative more in line with traditional quantum chemistry is to use an analytical basis set expansion of the wave function. This approach fell into disrepute in the early 1980's due to problems with variational collapse and intruder states, but has recently been put on firm theoretical foundations. In particular, the problems of variational collapse are well understood, and prescriptions for avoiding the most serious failures have been developed. Consequently, it is now possible to develop reliable molecular programs using basis set methods. This paper describes such a program and reports results of test calculations to demonstrate the convergence and stability of the method

All-electron molecular Dirac-Hartree-Fock calculations: The group 4 tetrahydrides CH4, SiH4, GeH4, SnH4 and PbH4

A basis-set-expansion Dirac-Hartree-Fock program for molecules is described. Bond lengths and harmonic frequencies are presented for the ground states of the group 4 tetrahydrides, CH4, SiH4, GeH4, SnH4, and PbH4. The results are compared with relativistic effective core potential (RECP) calculations, first-order perturbation theory (PT) calculations and with experimental data. The bond lengths are well predicted by first-order perturbation theory for all molecules, but non of the RECP's considered provides a consistent prediction. Perturbation theory overestimates the relativistic correction to the harmonic frequencies; the RECP calculations underestimate the correction

Paper Session II-A - Space Station Payload Adaptation System

The internal, pressurized payloads used on early flight of the Space Station will consist of many payloads and on-going investigations carried over from the Shuttle. Therefore, the Space Station will require a small payload carrier that can adapt Shuttle payloads to the Space Station and also offer these transitional payloads the full advantages of Space Station capabilities such as longer microgravity periods, increased crew availability, and increased resources such as power, data and heat rejection capability. An end-to-end systems analysis of payload integration activities dictates the need for improved containers to fully exploit Space Station resources, improved operation efficiency and increase design flexibility. In response to this need, improved payload containers as well as a structure to adapt these and existing payload containers to the Space Station rack system have been designed

A new approach for performing contamination control bakeouts in JPL thermal vacuum test chambers

Contamination control requirements for the Wide Field/Planetary Camera II (WF/PC II) are necessarily stringent to protect against post-launch contamination of the sensitive optical surfaces, particularly the cold charge coupled device (CCD) imaging surfaces. Typically, thermal vacuum test chambers have employed a liquid nitrogen (LN2) cold trap to collect outgassed contaminants. This approach has the disadvantage of risking recontamination of the test article from shroud offgassing during post-test warmup of the chamber or from any shroud warming of even a few degrees during the bakeout process. By using an enclave, essentially a chamber within a chamber, configured concentrically and internally within an LN2 shroud, a method was developed, based on a design concept by Taylor, for preventing recontamination of test articles during bakeouts and subsequent post-test warmup of the vacuum chamber. Enclaves for testing WF/PC II components were designed and fabricated, then installed in three of JPL's Environmental Test Lab chambers. The design concepts, operating procedures, and test results of this development are discussed

Transition to the bulk assembly of milk in northern New England, Station Bulletin, no.453

The Bulletin is a publication of the New Hampshire Agricultural Experiment Station, College of Life Sciences and Agriculture, University of New Hampshire, Durham, New Hampshire

Pushmepullyou: An efficient micro-swimmer

The swimming of a pair of spherical bladders that change their volumes and mutual distance is efficient at low Reynolds numbers and is superior to other models of artificial swimmers. The change of shape resembles the wriggling motion known as {\it metaboly} of certain protozoa.Comment: Minor rephrasing and changes in style; short explanations adde

CRYOGENIC UPPER STAGE SYSTEM SAFETY

NASA s Exploration Initiative will require development of many new systems or systems of systems. One specific example is that safe, affordable, and reliable upper stage systems to place cargo and crew in stable low earth orbit are urgently required. In this paper, we examine the failure history of previous upper stages with liquid oxygen (LOX)/liquid hydrogen (LH2) propulsion systems. Launch data from 1964 until midyear 2005 are analyzed and presented. This data analysis covers upper stage systems from the Ariane, Centaur, H-IIA, Saturn, and Atlas in addition to other vehicles. Upper stage propulsion system elements have the highest impact on reliability. This paper discusses failure occurrence in all aspects of the operational phases (Le., initial burn, coast, restarts, and trends in failure rates over time). In an effort to understand the likelihood of future failures in flight, we present timelines of engine system failures relevant to initial flight histories. Some evidence suggests that propulsion system failures as a result of design problems occur shortly after initial development of the propulsion system; whereas failures because of manufacturing or assembly processing errors may occur during any phase of the system builds process, This paper also explores the detectability of historical failures. Observations from this review are used to ascertain the potential for increased upper stage reliability given investments in integrated system health management. Based on a clear understanding of the failure and success history of previous efforts by multiple space hardware development groups, the paper will investigate potential improvements that can be realized through application of system safety principles

Estrogens promote misfolded proinsulin degradation to protect insulin production and delay diabetes

Summary: Conjugated estrogens (CE) delay the onset of type 2 diabetes (T2D) in postmenopausal women, but the mechanism is unclear. In T2D, the endoplasmic reticulum (ER) fails to promote proinsulin folding and, in failing to do so, promotes ER stress and β cell dysfunction. We show that CE prevent insulin-deficient diabetes in male and in female Akita mice using a model of misfolded proinsulin. CE stabilize the ER-associated protein degradation (ERAD) system and promote misfolded proinsulin proteasomal degradation. This involves activation of nuclear and membrane estrogen receptor-α (ERα), promoting transcriptional repression and proteasomal degradation of the ubiquitin-conjugating enzyme and ERAD degrader, UBC6e. The selective ERα modulator bazedoxifene mimics CE protection of β cells in females but not in males. : Estrogens prevent diabetes in women, but the mechanism is poorly understood. Xu et al. report that estrogens activate the endoplasmic-reticulum-associated protein degradation pathway, which promotes misfolded proinsulin degradation, suppresses endoplasmic reticulum stress, and protects insulin secretion in mice and in human pancreatic β cells. Keywords: estrogens, beta cell, islet, endoplasmic reticulum stress, proinsulin misfolding, diabetes, bazedoxifene, sex dimorphism, ERAD, SER