The Atomic and Electronic Structure of Liquid N- Methylformamide as Determined from Diffraction Experiments

The structure of liquid N-methylformamide (NMF) has been investigated using synchrotron radiation at 77 and 95 keV. The use of high energy photons has several advantages, in this case especially the large accessible momentum transfer range, the low absorption and the direct comparability with neutron diffraction. The range of momentum transfer covered is 0.6 \AA$^{-1} <$ Q $<$24.0 \AA$^{-1}$. Neutron diffraction data on the same sample in the same momentum transfer range have been published previously. In that study two differently isotope - substituted species were investigated. In order to compare neutron and photon diffraction data properly Reverse Monte Carlo (RMC-) simulations have been performed. Some modifications had to be added to the standard RMC- code introducing different constraints for inter- and intramolecular distances as these distances partly overlap in liquid NMF. RMC- simulations having only the neutron data as input were carried out in order to test the quality of the X-ray data. The photon structure factor calculated from the RMC- configurations is found to agree well with the present experimental data, while it deviates considerably from earlier X-ray work using low energy photons (17 keV). Finally we discuss whether the different interaction mechanisms of neutrons and photons can be used to directly access the electronic structure in the liquid. Evidence is presented that the elastic self scattering part of liquid NMF is changed with respect to the independent atom approximation. This modification can be accounted for by a simple charged atoms model.Comment: Accepted for publication in Molecular Physics, LaTex file, 12 pages, figures not include

Some homogenization and corrector results for nonlinear monotone operators

This paper deals with the limit behaviour of the solutions of quasi-linear equations of the form \ \ds -\limfunc{div}\left(a\left(x, x/{\varepsilon _h},Du_h\right)\right)=f_h on $\Omega$ with Dirichlet boundary conditions. The sequence $(\varepsilon _h)$ tends to $0$ and the map $a(x,y,\xi )$ is periodic in $y$, monotone in $\xi$ and satisfies suitable continuity conditions. It is proved that $u_h\rightarrow u$ weakly in $H_0^{1,2}(\Omega )$, where $u$ is the solution of a homogenized problem \ -\limfunc{div}(b(x,Du))=f on $\Omega$. We also prove some corrector results, i.e. we find $(P_h)$ such that $Du_h-P_h(Du)\rightarrow 0$ in $L^2(\Omega ,R^n)$

Архитектура системы ситуационного управления

This article related to situation management. It contains architecture of situation management system and class diagram of situation management agent

Correctors for some nonlinear monotone operators

In this paper we study homogenization of quasi-linear partial differential equations of the form -\mbox{div}\left( a\left( x,x/\varepsilon _h,Du_h\right) \right) =f_h on $\Omega$ with Dirichlet boundary conditions. Here the sequence $\left( \varepsilon _h\right)$ tends to $0$ as $h\rightarrow \infty$ and the map $a\left( x,y,\xi \right)$ is periodic in $y,$ monotone in $\xi$ and satisfies suitable continuity conditions. We prove that $u_h\rightarrow u$ weakly in $W_0^{1,p}\left( \Omega \right)$ as $h\rightarrow \infty ,$ where $u$ is the solution of a homogenized problem of the form -\mbox{div}\left( b\left( x,Du\right) \right) =f on $\Omega .$ We also derive an explicit expression for the homogenized operator $b$ and prove some corrector results, i.e. we find $\left( P_h\right)$ such that $Du_h-P_h\left( Du\right) \rightarrow 0$ in $L^p\left( \Omega, \mathbf{R}^n\right)$

Numerical Bifurcation Analysis of Conformal Formulations of the Einstein Constraints

The Einstein constraint equations have been the subject of study for more than fifty years. The introduction of the conformal method in the 1970's as a parameterization of initial data for the Einstein equations led to increased interest in the development of a complete solution theory for the constraints, with the theory for constant mean curvature (CMC) spatial slices and closed manifolds completely developed by 1995. The first general non-CMC existence result was establish by Holst et al. in 2008, with extensions to rough data by Holst et al. in 2009, and to vacuum spacetimes by Maxwell in 2009. The non-CMC theory remains mostly open; moreover, recent work of Maxwell on specific symmetry models sheds light on fundamental non-uniqueness problems with the conformal method as a parameterization in non-CMC settings. In parallel with these mathematical developments, computational physicists have uncovered surprising behavior in numerical solutions to the extended conformal thin sandwich formulation of the Einstein constraints. In particular, numerical evidence suggests the existence of multiple solutions with a quadratic fold, and a recent analysis of a simplified model supports this conclusion. In this article, we examine this apparent bifurcation phenomena in a methodical way, using modern techniques in bifurcation theory and in numerical homotopy methods. We first review the evidence for the presence of bifurcation in the Hamiltonian constraint in the time-symmetric case. We give a brief introduction to the mathematical framework for analyzing bifurcation phenomena, and then develop the main ideas behind the construction of numerical homotopy, or path-following, methods in the analysis of bifurcation phenomena. We then apply the continuation software package AUTO to this problem, and verify the presence of the fold with homotopy-based numerical methods.Comment: 13 pages, 4 figures. Final revision for publication, added material on physical implication

A Kohn-Sham system at zero temperature

An one-dimensional Kohn-Sham system for spin particles is considered which effectively describes semiconductor {nano}structures and which is investigated at zero temperature. We prove the existence of solutions and derive a priori estimates. For this purpose we find estimates for eigenvalues of the Schr\"odinger operator with effective Kohn-Sham potential and obtain $W^{1,2}$-bounds of the associated particle density operator. Afterwards, compactness and continuity results allow to apply Schauder's fixed point theorem. In case of vanishing exchange-correlation potential uniqueness is shown by monotonicity arguments. Finally, we investigate the behavior of the system if the temperature approaches zero.Comment: 27 page

Persistent clinical efficacy and safety of anti-tumour necrosis factor \textgreeka therapy with infliximab in patients with ankylosing spondylitis over 5 years: evidence for different types of response

Background: There is insufficient evidence for the long-term efficacy and safety of anti-tumour necrosis factor therapy in patients with ankylosing spondylitis (AS). This is the first report on the treatment with infliximab over 5 years.Methods: As part of a multicentre randomised trial, 69 patients with active AS at baseline (BL) have been continuously treated with infliximab (5 mg/kg i.v. every 6 weeks)---except for a short discontinuation after 3 years (FU1). The primary outcome of this extension was remission according to the ASsessment in Ankylosing Spondylitis (ASAS) criteria at the end of year 5 of the study (FU2).Results: Of the 43 patients who completed year 3, 42 agreed to continue, 38 of which (90.5%) finished year 5 (55% of 69 initially). Partial clinical remission was achieved in 13 of 38 patients (34.2%) at FU1 and FU2. At FU2, the mean Bath Ankylosing Spondylitis Disease Activity Index (BASDAI) was 2.5±1.9 (BL:6.4, FU1:2.5). BASDAI values <4 were seen in 79% of patients at both, FU1 and FU2. ASAS 20% and 40% responses were seen in 32 (84%) and 24 (63%) patients at FU2, respectively. Most patients classified as non-responders at FU2 were part-time responders, as all but one patient achieved an ASAS 20% response at least once within the last 2 years. Three types of responders were identified. No major side effects occurred during years 4 and 5 of infliximab therapy.Conclusions: Infliximab is safe and efficacious in AS patients over 5 years. The majority of the patients remained on treatment and had rather persistent levels of low disease activity. Different response types could be identified

Design of a fault tolerant airborne digital computer. Volume 2: Computational requirements and technology

This final report summarizes the work on the design of a fault tolerant digital computer for aircraft. Volume 2 is composed of two parts. Part 1 is concerned with the computational requirements associated with an advanced commercial aircraft. Part 2 reviews the technology that will be available for the implementation of the computer in the 1975-1985 period. With regard to the computation task 26 computations have been categorized according to computational load, memory requirements, criticality, permitted down-time, and the need to save data in order to effect a roll-back. The technology part stresses the impact of large scale integration (LSI) on the realization of logic and memory. Also considered was module interconnection possibilities so as to minimize fault propagation