Karcz, Robert; Dedecek, Jiri; Supronowicz, Barbara; Thomas, Haunani M; Klein, Petr; Tabor, Edyta; Sazama, Petr; Pashkova, Veronika; Sklenak, Stepan
The TNU-9 zeolite (TUN framework) is one of the most complex zeolites known. It represents a highly promising matrix for both acid and redox catalytic reactions. We present a newly developed approach which includes 29Si and 27Al (3Q) MAS NMR spectroscopy, Co(II) cations as probes monitored by UV-vis and FTIR spectroscopies, and extensive periodic DFT calculations including molecular dynamics to investigate the Al distribution in the TUN framework and the location of Al pairs and divalent cations in extra-framework cationic positions. Our study shows that 40 and 60 % of Al atoms in the TNU-9 zeolite are isolated single Al atoms and Al pairs, respectively. The Al pairs are present in two types of six member rings forming the corresponding α and β (15 and 85 %, respectively, of Al pairs) sites for bare divalent cations. The α site is located on the TUN straight channel wall and it connects two channel intersections. The suggested near planar β site is present at the channel intersection.
Tan, L. M.
A SuperSID monitor installed at Tay Nguyen University (TNU), Vietnam is used to detect the temporal variations of Very Low Frequency (VLF) signals during 2013 and 2014 to understand the responses of the ionosphere to sunset/sunrise transitions and solar flares. Two VLF station signals are tracked, JJI/22.2 kHz in Japan and NWC/19.8 kHz in Australia. Results show that the effects of sunrise, sunset and solar flares on the NWC signal are more significantly different than those on the JJI signal. Sunset and sunrise spikes only occur on the JJI-TNU path because of longitudinal differences between the receiver and transmitter. Two sunset dips and three sunrise dips appear on the NWC signal during summer season. During intense solar flares, the dips occur after the maximum disturbance of the VLF signals for the North-South path. The appearance of these dips is explained by modal interference patterns. Observing temporal variations of sunrise and sunset dips or spikes of VLF signals during different seasons enhances the understanding of the behavior of the ionosphere.
Alonso-Escobar, C.; Franch-Martí, C.; Palomares, A. E.; Rey, F.; Guilera, G.
The medium pore zeolite, TNU-9, is prepared and studied for the selective catalytic reduction (SCR) of NO using C3H8 as the reducing agent. The catalytic activity of TNU-9 zeolites for the SCR is comparable to other known highly active zeolites but with the advantage of TNU-9 of having almost the same catalytic performance in the presence of H2O during reaction. The nature and behaviour of Cu and Co active sites contained in the TNU-9 catalysts have been studied under operation conditions using X-ray Absorption Spectroscopy (XAS) to understand the key parameters controlling the performance of this reaction.1 It was found that the well dispersed Cu and Co centres need to be in a mixed valence state to obtain good catalytic results for the SCR and that the catalytic performance is related to the topology of the TNU-9 itself.
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Huang, Yu; Strati, Virginia; Mantovani, Fabio; Shirey, Steven B.; McDonough, William F.
SNO+ detector that is currently under construction in Ontario, Canada, will be a new kiloton-scale liquid scintillation detector with the capability of recording geoneutrino events that can be used to constrain the strength of the Earth's radiogenic power, and in turn, to test compositional models of the bulk silicate Earth (BSE). We constructed a detailed 3-D model of the regional crust centered at SNO+ from compiled geological, geophysical, and geochemical information. Crustal cross sections obtained from refraction and reflection seismic surveys were used to characterize the crust and assign uncertainties to its structure. The average Moho depth in the study area is 42.3 ± 2.6 km. The upper crust was divided into seven dominant lithologic units on the basis of regional geology. The abundances of U and Th and their uncertainties in each upper crustal lithologic unit were determined from analyses of representative outcrop samples. The average chemical compositions of the middle and lower crust beneath the SNO+ region were determined by coupling local seismic velocity profiles with a global compilation of the chemical compositions of amphibolite and granulite facies rocks. Monte Carlo simulations were used to predict the geoneutrino signal originating from the regional crust at SNO+ and to track asymmetrical uncertainties of U and Th abundances. The total regional crust contribution of the geoneutrino signal at SNO+ is predicted to be 15.6-3.4+5.3 TNU (a Terrestrial Neutrino Unit is one geoneutrino event per 1032 target protons per year), with the Huronian Supergroup near SNO+ dominantly contributing 7.3-3.0+5.0 TNU to this total. Future systematically sampling of this regional unit and denser seismic surveys will better model its composition and structure, and thus reduce the uncertainty on geoneutrino signal at SNO+. The bulk crustal geoneutrino signal at SNO+ is estimated to be 30.7-4.2+6.0 TNU, which is lower than that predicted in a global-scale reference
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Strati, Virginia; Baldoncini, Marica; Callegari, Ivan; Mantovani, Fabio; McDonough, William F.; Ricci, Barbara; Xhixha, Gerti
Constraints on the Earth's composition and on its radiogenic energy budget come from the detection of geoneutrinos. The Kamioka Liquid scintillator Antineutrino Detector (KamLAND) and Borexino experiments recently reported the geoneutrino flux, which reflects the amount and distribution of U and Th inside the Earth. The Jiangmen Underground Neutrino Observatory (JUNO) neutrino experiment, designed as a 20 kton liquid scintillator detector, will be built in an underground laboratory in South China about 53 km from the Yangjiang and Taishan nuclear power plants, each one having a planned thermal power of approximately 18 GW. Given the large detector mass and the intense reactor antineutrino flux, JUNO aims not only to collect high statistics antineutrino signals from reactors but also to address the challenge of discriminating the geoneutrino signal from the reactor background. The predicted geoneutrino signal at JUNO is terrestrial neutrino unit (TNU), based on the existing reference Earth model, with the dominant source of uncertainty coming from the modeling of the compositional variability in the local upper crust that surrounds (out to approximately 500 km) the detector. A special focus is dedicated to the 6° × 4° local crust surrounding the detector which is estimated to contribute for the 44% of the signal. On the basis of a worldwide reference model for reactor antineutrinos, the ratio between reactor antineutrino and geoneutrino signals in the geoneutrino energy window is estimated to be 0.7 considering reactors operating in year 2013 and reaches a value of 8.9 by adding the contribution of the future nuclear power plants. In order to extract useful information about the mantle's composition, a refinement of the abundance and distribution of U and Th in the local crust is required, with particular attention to the geochemical characterization of the accessible upper crust where 47% of the expected geoneutrino signal originates and this region contributes
Marcone, B; Orlandini, E; Stella, A L; Zonta, F
We give two different, statistically consistent definitions of the length l of a prime knot tied into a polymer ring. In the good solvent regime the polymer is modeled by a self avoiding polygon of N steps on cubic lattice and l is the number of steps over which the knot "spreads" in a given configuration. An analysis of extensive Monte Carlo data in equilibrium shows that the probability distribution of l as a function of N obeys a scaling of the form p(l,N) approximately l(-c)f(l/N(D)) , with c approximately equal to 1.25 and D approximately equal to 1. Both D and c could be independent of knot type. As a consequence, the knot is weakly localized, i.e.,
Fuks, Johanna I.
The present study is an effort to unveil and characterize the failure and success of real-time Time-dependent density functional theory simulated charge transfer dynamics. To this aim, we study two distinct examples found in the literature: a dramatic failure is reported in [S. Raghunathan, M. Nest, J. Chem. Theor. Comput. 7, 2492 (2011)] whereas in [C.A. Rozzi et al., Nat. Commun. 4, 1602 (2013)] the simulations show good agreement with experiments. We find that the choice of Single Slater Determinant for the Kohn Sham initial state renders the simulation of charge transfer dynamics starting in the ground state very challenging. In contrast, starting the simulation in a photo-excited state facilitates the description and we show that even a simple functional can perform well. We formulate exact conditions to be satisfied by the exchange-correlation functional in order to keep the resonances of the system constant and relate the degree of their violation to the performance of a given functional approximation. We show that even the best possible ground state approximation to the exchange-correlation density functional violates the exact conditions, resulting in inaccurate dynamics. Contribution to the Topical Issue "Ψk Volker Heine Young Investigator Award - 2015 Finalists", edited by Angel Rubio and Risto Nieminen.
Saksena, D N; Garg, R K; Rao, R J
The physico-chemical characteristics of Chambal river water in National Chambal sanctuary (Madhya Pradesh) have been studied. The stretch of Chambal river contained in the National Chambal sanctuary (located at 25 degrees 23'-26 degrees 52'N, 76 degrees 28'-79 degrees 15'E) is extending up to 600 km downstream from Kota (Rajasthan) to the confluence of the Chambal with Yamuna river (Etawah). The river flow in Madhya Pradesh spans up to approximately 400 km. Three sampling stations viz., Station A--near Palighat, district Sheopurkalan, Station B--near Rajghat, district Morena and Station C--near Baraighat, district Bhind were established for the collection of water samples during April, 2003 to March, 2004. The water quality parameters namely transparency (12.12-110 cm), colour (transparent-very turbid), turbidity (1-178 TNU), electrical conductivity (145.60-884 microS cm(-1)), total dissolved solids (260-500 mgl(-1)), pH (7.60-9.33), dissolved oxygen (4.86-14.59 mgl(-1)), free carbon dioxide (0-16.5 mgl(-1)), total alkalinity (70-290 mgl(-1)), total hardness (42-140 mgl(-1)), chloride (15.62-80.94 mgl(-1)), nitrate (0.008-0.025 mgl(-1)), nitrite (0.002-0.022 mgl(-1)), sulphate (3.50-45 mgl(-1)), phosphate (0.004-0.050 mgl(-1)), silicate (2.80-13.80 mgl(-1)), biochemical oxygen demand (0.60-5.67 mgl(-1)), chemical oxygen demand (2.40-26.80 mgl(-1)), ammonia (nil-0.56 mgl(-1)), sodium (14.30-54.40 mgl(-1)) and potassium (2.10 mgl(-1)-6.30 mgl(-1)) reflects on the pristine nature of the river in National Chambal sanctuary. On the basis of various parameters studied, Chambal river in this stretch can be placed under the category of oligosaprobic. The water quality analysis, indicated that the riverwater in the sanctuary area is pollution free and can serve as a good habitat for many aquatic animals including endangered species.
Agnelli, Giancarlo; Bolis, Giorgio; Capussotti, Lorenzo; Scarpa, Roberto Mario; Tonelli, Francesco; Bonizzoni, Erminio; Moia, Marco; Parazzini, Fabio; Rossi, Romina; Sonaglia, Francesco; Valarani, Bettina; Bianchini, Carlo; Gussoni, Gualberto
Summary Background Data: The epidemiology of venous thromboembolism (VTE) after cancer surgery is based on clinical trials on VTE prophylaxis that used venography to screen deep vein thrombosis (DVT). However, the clinical relevance of asymptomatic venography-detected DVT is unclear, and the population of these clinical trials is not necessarily representative of the overall cancer surgery population. Objective: The aim of this study was to evaluate the incidence of clinically overt VTE in a wide spectrum of consecutive patients undergoing surgery for cancer and to identify risk factors for VTE. Methods: @RISTOS was a prospective observational study in patients undergoing general, urologic, or gynecologic surgery. Patients were assessed for clinically overt VTE occurring up to 30 ± 5 days after surgery or more if the hospital stay was longer than 35 days. All outcome events were evaluated by an independent Adjudication Committee. Results: A total of 2373 patients were included in the study: 1238 (52%) undergoing general, 685 (29%) urologic, and 450 (19%) gynecologic surgery. In-hospital prophylaxis was given in 81.6% and postdischarge prophylaxis in 30.7% of the patients. Fifty patients (2.1%) were adjudicated as affected by clinically overt VTE (DVT, 0.42%; nonfatal pulmonary embolism, 0.88%; death 0.80%). The incidence of VTE was 2.83% in general surgery, 2.0% in gynecologic surgery, and 0.87% in urologic surgery. Forty percent of the events occurred later than 21 days from surgery. The overall death rate was 1.72%; in 46.3% of the cases, death was caused by VTE. In a multivariable analysis, 5 risk factors were identified: age above 60 years (2.63, 95% confidence interval, 1.21–5.71), previous VTE (5.98, 2.13–16.80), advanced cancer (2.68, 1.37–5.24), anesthesia lasting more than 2 hours (4.50, 1.06–19.04), and bed rest longer than 3 days (4.37, 2.45–7.78). Conclusions: VTE remains a common complication of cancer surgery, with a remarkable proportion
This is a short review of the historical development of anaesthesiology and intensive care in Croatia from its beginning to recent days (2008). Five months after the first public demonstration of ether anaesthesia in the USA, Ivan Bettini followed with the first ether anaesthesia in Zadar, on 13 March 1847. In the 19th century and the first half of the 20th century, the following doctors wrote about performing anaesthesia: Miroslav Čačković (in 1896), Dragutin Schwarz, Edo Šlajmer, Milan Crljenak, Antun Medanić, BoŽidar Lavrić, Simo Mučalov, Josip Vodenhal, Ante Drešćik, Radoslav Akerman, and Đurđa Klaić. The first endotracheal anaesthesia, was induced by Dr Risto Ivanovski at the military hospital in Zagreb in 1948. Croatian anaesthesiology started to develop in 1950 with the introduction of a one-year postgraduate course in Copenhagen, within the framework of a WHO programme, intended for underdeveloped and developing countries and overseen by the WHO Centre for Anaesthesiology. Croatian physicians attending this course were Andrija Longhino, Jagoda Bolčić Wickerhauser, Miroslav Hromadko, Mara Biondić, and Vlasta Lederer. The first specialists in anaesthesiology in Croatia were urđa Klaić, Ljubomir Ribarić, and Jagoda Bolčić Wickerhauser. In Zagreb, the first postgraduate courses in anaesthesiology were held in 1953, 1955, and 1957. In 2007, the anaesthesiology service in Croatia consisted of three Anaesthesiology and Intensive Care Clinics, three Anaesthesiology and Intensive Care Departments, 11 Anaesthesiology and Intensive Care Units, 13 Anaesthesiology and Resuscitation Services, and eight Anaesthesiology Units within Surgery Departments. It included 481 specialists in anaesthesiology and resuscitation and 172 general physicians specialising in anaesthesiology and resuscitation (totalling 653 in December 2007). This means that one specialist serviced 9,140 people, that is, 6,730 if we include GPs undergoing specialist training
Tomić, Stanko; Probert, Matt; Migliorato, Max; Pal, Joydeep
renowned theoretical groups from many European countries (Spain, France, Ireland, Germany, Switzerland, Luxemburg, Norway, Italy, Poland, Denmark, Sweden, Serbia, etc.), as well as Asia (Iran, Japan) and USA. We would like to thank all participants for making this a very successful meeting and for their contribution to the conference programme and these proceedings. We would also like to acknowledge the financial support from the Institute of Physics (Semiconductor Physics Group and Computational Physics Group), EPSRC-UK, the CECAM UK-Hartree Node, CCP9, and Quantum Wise (distributors of Atomistix). The Editors Acknowledgments Conference Organising Committee: Stanko Tomić (Chair, University of Salford) Matt Probert (University of York) Max Migliorato (University of Manchester) Joydeep Pal (University of Manchester) Programme Committee: David Whittaker (University of Sheffield, UK) John Robertson (University of Cambridge, UK) Risto Nieminen (Helsinki University of Technology Finland) Eoin O'Reilly (Tyndall Institute Cork Republic of Ireland) Marco Califano (University of Leeds, UK) Stewart Clark (University of Durham, UK) Stanko Tomić (University of Salford, UK) Mauro Pereira (Sheffield Hallam University, UK) Aldo Di Carlo (University of Rome ''Tor Vergata,'' Italy) Lev Kantorovich (King's College London, UK) Mervin Roy (University of Leicester, UK) Ben Hourahine (University of Strathclyde, UK) Rita Magri (University of Modena and Reggio Emilia, Italy) Zoran Ikonic (University of Leeds) John Barker (University of Glasgow) The proceedings were edited and compiled by Joydeep Pal, Max Migliorato and Stanko Tomić.
Alterskjær, Kari; Egill Kristjansson, Jon; Grini, Alf; Iversen, Trond; Kirkevåg, Alf; Olivié, Dirk; Schulz, Michael; Seland, Øyvind
Climate feedbacks represent a large source of uncertainty in future climate projections. One such feedback involves a change in emissions of biogenic volatile organic compounds (BVOCs) under global warming and a subsequent change in cloud radiative effects. Parts of the atmospheric BVOCs will oxidize in the atmosphere, which may reduce their volatility enough to form secondary organic aerosols (SOA). A changed SOA load will affect cloud radiative properties through aerosol-cloud interactions (ACI) and therefore act to reduce or enhance the temperature change resulting from greenhouse gases alone. In order to study this effect, a development version of the Norwegian Earth System Model (NorESM) has been extended to include explicit atmospheric particle nucleation and a treatment of SOA based on work by Risto Makkonen and collaborators. Biogenic sources of monoterpene and isoprene are interactively calculated by the Model of Emissions of Gases and Aerosols from Nature (MEGAN), version 2.1, incorporated into the Community Land Model, version 4.5. Monoterpene and isoprene are oxidized by O3, OH and NO3 to form SOA with a yield of 15 % and 5 % respectively. It is assumed that 50 % of the product from monoterpene ozonolysis is of low enough volatility to nucleate new particles. The remaining oxidized BVOCs condensate onto preexisting particles. The model improvements include three new tracers to account for both SOA and the BVOCs. This allows for transport of both SOA and precursor gases, making it possible for SOA to form above the surface layer of the model. The new SOA treatment also changes the size distribution of most model aerosols due to condensation. Preliminary results from 6-year simulations with prescribed sea surface temperatures show that the present day emissions of both isoprene (435.9 Tg/yr) and monoterpenes (121.4 Tg/yr) are within the range found in other studies. The resulting SOA production is on the order of 77 Tg/yr, also within the range found by
Califano, Marco; Migliorato, Max; Probert, Matt
contributions also from representatives of renowned theoretical groups from many European countries (Spain, France, Ireland, Germany, Italy, Poland, Denmark, Sweden, Serbia, Greece, etc.), as well as Asia (India) and Africa (Algeria, Tunisia and South Africa). We would like to thank all participants for making this a very successful meeting and for their contribution to the conference programme and these proceedings. We would also like to acknowledge the financial support from the Institute of Physics (Computational Physics group and Semiconductor Physics group), and QuantumWise (distributors of Atomistix). The Editors Acknowledgments Conference Organising Committee: Marco Califano (University of Leeds) Max Migliorato (University of Manchester) Matt Probert (University of York) Programme Committee: Stewart Clark (University of Durham) Aldo Di Carlo (University of Rome 'Tor Vergata', Italy) Ben Hourahine (University of Strathclyde) Lev Kantorovich (King's College London) Risto Nieminen (Helsinki University of Technology, Finland) Eoin O'Reilly (Tyndall Institute Cork, Republic of Ireland) Mauro Pereira (Sheffield Hallam University) John Robertson (University of Cambridge) Mervin Roy (University of Leicester) Stanko Tomic (University of Salford) David Whittaker (University of Sheffield) The proceedings were edited and compiled by Marco Califano, Max Migliorato and Matt Probert.
Gloria, M.; Minei, G.; Lersi, V.; Pasquariello, D.; Monti, C.; Saitto, A.
), http://kodu.neti.ee/~risto/sec/ M. Gloria,V. Lersi, G. Minei, D. Pasquariello, C. Monti, A. Saitto, "A Semantic WEB Services Platform to support Disaster and Emergency Management", 4th biennial Meeting of International Environmental Modelling and Software Society (iEMSs), 2008
their application to key areas of condensed matter physics. Researchers from industry mainly focused on challenges arising from applied industrial research; contributions describing successful applications of DFT techniques to industrial problems were more scarce. Progress during the last decade has been very fast. The ESF research program has been renewed under the much bolder title 'Towards Computational Materials Design' and is now approaching the end of this second funding period. Due to the development of accurate, efficient and stable software packages for ab initio simulations, DFT-based techniques are now routinely used in many industrial laboratories worldwide. It was therefore considered timely to organize a second 'Theory meets Industry' workshop. The meeting took place between 12-14 June 2007 at the Erwin-Schrödinger-Institute (ESI) for Mathematical Physics in Vienna (Austria). It was sponsored by the Universität Wien through the VASP (Vienna Ab-initio Simulation Program) project, the Center for Computational Materials Science Vienna, the Erwin-Schrödinger-Institute and the ESF Program 'Towards Computational Materials Design'. The program of the workshop was decided by an international advisory board consisting of Ryoji Asahi (Toyota Central Research and Development Laboratory), Risto Nieminen (Helsinki University of Technology), Herve Toulhoat (Institut Français du Pétrole), Erich Wimmer (Materials Design Inc.), Chris Wolverton (Ford Motor Co. and Northwestern University) and Jürgen Hafner (Universität Wien). The 35 invited talks presented at the meeting were divided equally between researchers from academia and from industry. The contributions from academia concentrated on a wide range of new developments in DFT and post-DFT simulations (with contributions from the developers of leading software packages for ab initio simulations), as well as on applications in front-line materials research. In contrast to the first workshop nine years ago, all
and their application to key areas of condensed matter physics. Researchers from industry mainly focused on challenges arising from applied industrial research; contributions describing successful applications of DFT techniques to industrial problems were more scarce. Progress during the last decade has been very fast. The ESF research program has been renewed under the much bolder title 'Towards Computational Materials Design' and is now approaching the end of this second funding period. Due to the development of accurate, efficient and stable software packages for ab initio simulations, DFT-based techniques are now routinely used in many industrial laboratories worldwide. It was therefore considered timely to organize a second 'Theory meets Industry' workshop. The meeting took place between 12-14 June 2007 at the Erwin-Schrödinger-Institute (ESI) for Mathematical Physics in Vienna (Austria). It was sponsored by the Universität Wien through the VASP (Vienna Ab-initio Simulation Program) project, the Center for Computational Materials Science Vienna, the Erwin-Schrödinger-Institute and the ESF Program 'Towards Computational Materials Design'. The program of the workshop was decided by an international advisory board consisting of Ryoji Asahi (Toyota Central Research and Development Laboratory), Risto Nieminen (Helsinki University of Technology), Herve Toulhoat (Institut Français du Pétrole), Erich Wimmer (Materials Design Inc.), Chris Wolverton (Ford Motor Co. and Northwestern University) and Jürgen Hafner (Universität Wien). The 35 invited talks presented at the meeting were divided equally between researchers from academia and from industry. The contributions from academia concentrated on a wide range of new developments in DFT and post-DFT simulations (with contributions from the developers of leading software packages for ab initio simulations), as well as on applications in front-line materials research. In contrast to the first workshop nine years ago