Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis

We investigated the initial chemical reactions of BCHMX [cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole] with the following procedure. First we used density functional theory molecular dynamics simulations (DFT-MD) on the periodic crystal to discover the initial reaction steps. This allowed us to determine the most important reactions through DFT-MD simulations at high temperatures. Then we started with the midpoint of the reaction (unimolecular or bimolecular) from the DFT-MD and carried out higher quality finite cluster DFT calculations to locate the true transition state of the reaction, followed by calculations along the reaction path to determine the initial and final states. We find that for the noncompressed BCHMX the nitro-aci isomerization reaction occurs earlier than the NO2-releasing reaction, while for compressed BCHMX intermolecular hydrogen-transfer and bimolecular NO2-releasing reactions occur earlier than the nitrous acid (HONO)-releasing reaction. At high pressures, the initial reaction involves intermolecular hydrogen transfer rather than intramolecular hydrogen transfer, and the intermolecular hydrogen transfer decreases the reaction barrier for release of NO2 by ∼7 kcal/mol. Thus, the HONO-releasing reaction takes place more easily in compressed BCHMX. We find that this reaction barrier is 10 kcal/mol lower than the unimolecular NO2 release and ∼3 kcal/mol lower than the bimolecular NO2 release. This rationalizes the origin of the higher sensitivity of BCHMX compared to RDX (1,3,5-trinitrohexahydro-1,3,5-triazine) and HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine). We suggest changes in BCHMX that might help decrease the sensitivity by avoiding the intermolecular hydrogen-transfer and HONO-releasing reaction

Effects of cognitive-behavioral programs for criminal offenders

Cognitive-behavioral therapy (CBT) is among the more promising rehabilitative treatments for criminal offenders. Reviews of the comparative effectiveness of different treatment approaches have generally ranked it in the top tier with regard to effects on recidivism (e.g., Andrews et al., 1990; Lipsey & Wilson, 1998). It has a well-developed theoretical basis that explicitly targets “criminal thinking” as a contributing factor to deviant behavior (Beck, 1999; Walters, 1990; Yochelson & Samenow, 1976). And, it can be adapted to a range of juvenile and adult offenders, delivered in institutional or community settings by mental health specialists or paraprofessionals, and administered as part of a multifaceted program or as a stand-alone intervention. Meta-analysis has consistently indicated that CBT, on average, has significant positive effects on recidivism. However, there is also significant variation across studies in the size of those treatment effects. Identification of the moderator variables that describe the study characteristics associated with larger and smaller effects can further develop our understanding of the effectiveness of CBT with offenders. Of particular importance is the role such moderator analysis can play in ascertaining which variants of CBT are most effective. The objective of this systematic review is to examine the relationships of selected moderator variables to the effects of CBT on the recidivism of general offender populations

CoTReM, ein Multi-Komponenten Transport- und Reaktions-Modell.

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Simulation of early diagenetic processes in continental slope sediments off southwest Africa: the computer model CoTAM tested

Pore water of marine sediments recovered from two stations of the continental slope off southwest Africa were investigated. We present computer simulations of in situ and laboratory concentration profiles of oxygen as well as laboratory concentration profiles of nitrate, calcium, pH and alkalinity. The simulations were carried out with help of a numerical model (CoTAM) to describe the transport and the reaction of dissolved species in sediments. CoTAM is based on an operator-splitting approach comprising the independent calculation of transport and chemical reaction. The consumption rates of oxygen and nitrate were determined by optimal fits to the measured pore water profiles of these species. It could be shown that measured concentrations of nitrate in pore water correspond to a decomposition of organic matter with C/N ratios between 3 and 3.7. However, artificially increased subsurface nitrate concentrations due to core recovery cannot be excluded, but our results show much greater deviations from expected concentrations (assuming Redfield stoichiometry) than previously reported from comparative studies (i.e. [Martin and Sayles, 1996]). Oxygen consumption in situ was shown to be distinctively lower than measured in multicorer cores after recovery. Simulations with varying denitrification rates indicate reduced diffusive nitrate release into the bottom water by up to 50% compared to shipboard results. Effects of nitrification and denitrification on pore water pH, carbonate alkalinity and calcium concentrations were simulated by recalculating concentrations of these species with regard to calcite equilibrium. For these calculations we used the standard software PHREEQE as a subroutine of CoTAM. Calcium and carbonate alkalinity increase due to solid phase calcite dissolution. Delta pH was calculated to be an order of magnitude lower within the zone of oxygen depletion than indicated by shipboard results. This difference is mainly related to non-equilibrium conditions during pH measurements. (C) 1997 Elsevier Science B.V

The transition of cancer patients from acute care to rehabilitation: results of the OPTIREHA study

Introduction: Multiple symptoms and functional restrictions might impair workability and participation. Rehabilitation for cancer patients aims to achieve improvement of reintegration, participation and quality of life. Studies show insufficient cooperation and flow of information regarding patients' individual condition and needs between primary care and rehabilitation. Method: The study aimed to develop and pilot-test a modular assessment tool based on standard nursing assessments and ICF criteria in order to optimize patient transition between acute care and rehabilitation. The qualitative dominant mixed methods study was carried out comprising 4 phases: 1st semi-structured survey of heads of German rehabilitation clinics (n=138), 2nd analysis of exemplary patient records and structured survey of health care professionals (HCP) with respect to care transition, 3rd development and consent (Delphi-survey) of optimization measures and 4th pilot-testing of developed material in order to obtain first results regarding feasibility and acceptance.Results: The first study phase indicated insufficient assessment, documentation and communication of functional impairments and partly insufficient patient information. Standardized patient-information and an assessment tool based on nurse routine documentation and ICF criteria were developed. The pilot-testing showed reasonable time frames for completing the OPTIREHA-Assessment. Rehabilitation experts valued the information summarized in the OPTIREHA-Assessment.Conclusion: First results indicate feasibility and possible benefit of the OPTIREHA-Assessment. Additional studies are needed to investigate further clinical benefit.Einleitung: Die Belastung onkologischer Patienten durch multiple Symptome und Funktionseinschränkungen als Folge der Erkrankung oder Therapie kann zu psychosozialen Folgen, Einschränkungen der Lebensqualität und der Teilhabe am gesellschaftlichen und beruflichen Leben führen. Ziele der onkologischen Rehabilitation bestehen in einer weitgehenden Reduktion dieser Beeinträchtigungen sowie einer Reintegration. Die Rehabilitation stellt daher ein wichtiges Element im Nachsorgeprozess dar. Aktuelle Studien und Gutachten zeigen jedoch eine mangelnde Vernetzung und Schnittstellenprobleme v.a. hinsichtlich der Gesundheitsinformation zwischen ambulanter und stationärer Akutbehandlung und Rehabilitation.Methoden: Das Ziel der Studie war die Entwicklung und Pilotierung eines modularen an der ICF orientierten Assessments auf Grundlage der bestehenden pflegerischen Routinedokumentation zur Optimierung der Überleitung onkologischer Patienten in die Anschlussrehabilitation. Das Assessment soll strukturierte Informationen für die behandelnden Ärzte, das Pflegepersonal und den Sozialdienst für eine gezielte Reha-Antragstellung und Überleitung zur Verfügung stellen und als Basis zur Verbesserung eines klinikübergreifenden Informationsaustausches zwischen Akutkrankenhaus und Rehabilitationseinrichtung dienen. Es wurde ein qualitativ dominanter Mixed-Methods-Ansatz gewählt. 1) Teilstrukturierte Querschnittsbefragung (n=138) leitender Ärzte deutscher Rehabilitationskliniken mit onkologischem Schwerpunkt, 2) Stichprobenartige Analyse relevanter Akten (n=12) an 2 Zentren bezüglich Erfassung und Weiterleitung Reha-relevanter Informationen, 3) Erarbeitung und Konsentierung (Delphi-Verfahren) von Optimierungsvorschlägen und 4) Pilot-Testung der entwickelten Materialien an 4 Zentren, um erste Ergebnisse bezüglich Anwendbarkeit, Akzeptanz und potentiellem Nutzen zu erhalten. Ergebnisse: Der erste Studienabschnitt ergab Hinweise auf eine teilweise ungenügende Erfassung und Weiterleitung Reha-relevanter Patienteninformationen sowie ungenügende Information der Patienten zu Inhalten und Zielen der Rehabilitation. Die Aktenanalyse ergab Anhaltspunkte für Optimierungsvorschläge, die im dritten Abschnitt in der Entwicklung einer patientengerechten Informationsbroschüre sowie eines Überleitungsbogens zur poststationären Behandlung (OPTIREHA ASSESSMENT) resultierten. Letzterer soll die systematische Erfassung des Reha-Bedarfs sowie die Weiterleitung Reha-relevanter Befunde unterstützen. Die Pilottestung der entwickelten Materialien an 4 Zentren ergab positive Rückmeldungen hinsichtlich Anwendbarkeit und potentiellem Nutzen.Fazit: Die Ergebnisse deuten auf gute Anwendbarkeit und potentiellen klinischen Nutzen des Überleitungsbogens zur poststationären Versorgung hin. Weitere Studien sollten durchgeführt werden, um den klinischen Nutzen zu prüfen und die Optionen für einen standardisierten Einsatz zu klären