bluuebunny/crossref_metadata_2025_split huggingface dataset:
Novel Alumophosphate‐based Gold Catalysts for the Direct Propene Epoxidation
Authors: Siebert Martin , Veit Peter , Scheffler Franziska , Schwidder Michael 
Published: August 2012

AbstractPropenoxid ist ein wichtiges Zwischenprodukt der chemischen Industrie. Es wird unter anderem zur Herstellung von verschiedenen Kunststoffen benötigt. Da die aktuell eingesetzten Verfahren zur Produktion von Propenoxid entweder große Mengen unerwünschter Nebenprodukte erzeugen oder in Bezug auf die eingesetzten Ausgangsstoffe sehr kostspielig sind, ist es aus ökonomischer und ökologischer Sicht wünschenswert, Propen auf direktem Weg durch Luftsauerstoff zu epoxidieren. Wie gezeigt werden konnte, ist dies mit geträgerten Goldkatalysatoren möglich. Dieser Beitrag geht der Frage nach, inwiefern titansubstituierte Alumophosphate als Träger für solche Katalysatoren geeignet sind.
Dezincification of Steel Scraps
Authors: Schönfelder Ingo , Gock Eberhard , Vogt Volker , Carlowitz Otto , Zeller Torsten , Sauter Andreas 
Published: August 2012

AbstractIm Rahmen eines Verbundprojektes wurde ein Verfahren zur sauren Vorentzinkung, die sog. Bypass‐Vorentzinkung, entwickelt. Es beruht auf der inhibitorischen Wirkung von Wasch‐ und Ziehölen, die die gleichzeitige Auflösung des Eisens mit Zink unterbindet. Zusätzlich kommt Restzinkschichten eine Schutzfunktion gegen die Eisenauflösung zu. Der Nachweis der Industrietauglichkeit erfolgte mit dem Bau und Betrieb einer Pilotanlage für einen Nominaldurchsatz von 24 t d–1, der auf 100 t d–1 erhöht werden konnte. Es wurden sowohl für galvanisierte als auch für feuerverzinkte Neuschrotte und Mischungen dieser Schrotte Entzinkungsgrade bis zu 99 % erreicht. Im Vergleich mit der konventionellen Entzinkungsroute ergibt sich eine Energieeinsparung um den Faktor 50 bei gleichzeitiger CO2‐Verminderung um den Faktor 40.
Material and Energy Efficiency in the Porcelain Industry – Basis for the Competitiveness of the Industry
Authors: Rösler Guido , Rösler Johannes , Schirmer Peter , Häusler Andreas , Fischer Gundula 
Published: August 2012

AbstractZur Ressourceneinsparung im rohstoff‐ und energieintensiven Fertigungsprozess von Geschirr‐ und Zierkeramik wurden verschiedene Produktionsparameter untersucht. Eine Versatzoptimierung erzielte Einsparvolumen von 35 %. Dies gelang vor allem durch Senkung der Rohstoffkosten sowie durch eine Reduzierung der Anzahl der Versatzbestandteile und Verkürzung der Transportwege durch den Einsatz einheimischer Rohstoffe. Mithilfe des optimierten Versatzes konnten bei den Isostatik‐ und Nasspressmassen Einsparungen von jeweils ca. 35 % bei der Rohstoffmenge und ca. 50 % bei den Materialkosten erreicht werden. Ein weiteres Ziel ist der Einsatz von Holzgas zur Sinterung. Die Abwägung zwischen dem ressourcensparenden Effekt und dem materiellen Aufwand zur Erzeugung des Holzgases kann erst beim stabilen Betrieb einer Anlage erfolgen.
Direct Asymmetric Michael Additions of Ketones to Nitroolefins and Chalcones Catalyzed by a Chiral C2‐Symmetric Pyrrolidine‐based Tetraamine
Authors: Ma Shijun , Wu Lulu , Liu Ming , Wang Yongmei 
Published: August 2012

AbstractC2‐Symmetric pyrrolidine‐based tetraamine, available from commercially starting materials, showed good catalytic activity for asymmetric Michael additions of ketones to nitroalkenes especially to chalcones. The reactions proceeded to give the corresponding products in good yields and in a highly selective manner.
Synthesis and Properties of New Fluorinated Polyimides Derived from an Unsymmetrical and Noncoplanar Diamine
Authors: Wang Chenyi , Zhao Xiaoyan , Li Guang 
Published: August 2012

AbstractA new unsymmetrical and noncoplanar diamine containing trifluoromethyl and trimethyl groups, 1,4‐bis(4‐amino‐2‐trifluoromethylphenoxy)‐2,3,5‐trimethylbenzene (2), was synthesized using 2,3,5‐trimethylhydroquinone and 2‐chloro‐5‐nitrobenzotrifluoride as starting materials. A series of fluorinated poly(ether imide)s (PEIs) (4a–4d) were prepared from diamine 2 with four aromatic dianhydrides via a one‐step high‐temperature polycondensation procedure. The obtained PEIs were readily soluble in most organic solvents and could be solution‐cast into flexible and strong films. The resulting thin films exhibited light color and good optical transparency with a cutoff wavelength of 356–376 nm. They also displayed good thermal stability with glass transition temperatures (Tg) above 281°C, 10% weight loss temperatures in the range of 482–486°C, and the weight residue more than 55% at 800°C in nitrogen. Moreover, they revealed low dielectric constants (2.77–2.93 at 1 MHz) and low moisture absorptions (0.41%–0.57%).
Synthesis of 2‐Mercaptobenzaldehyde, 2‐Mercaptocyclohex‐1‐enecarboxaldehydes and 3‐Mercaptoacrylaldehydes
Authors: Niu Qingfen , Xu Xiaofeng , Sun Hongjian , Li Xiaoyan 
Published: August 2012

AbstractA novel one‐pot approach for the preparation of 2‐mercaptobenzaldehyde, 2‐mercaptocyclohex‐1‐enecarboxaldehydes and 3‐mercaptoacrylaldehydes [(Z)‐3‐mercapto‐2‐methyl‐3‐phenylacrylaldehyde, 3‐mercapto‐3‐(o‐tolyl)acrylaldehyde)] starting from ortho‐bromobenzaldehyde, 2‐chlorocyclohex‐1‐enecarbaldehydes, (Z)‐3‐chloro‐2‐methyl‐3‐phenylacrylaldehyde and 3‐chloro‐3‐(o‐tolyl)acrylaldehyde is reported. The reaction of sulfur with the Grignard reagent of the acetal for the protection of the aldehyde group affords the title compounds through hydrolysis with dilute hydrochloric acid in high yields.
Theoretical Investigation into Electronic Structures and Charge Transfer Properties of π‐Conjugated System with Different Combinations of Thiophene and Vinyl/Butadiene
Authors: Zhao Chunmei , Li Chunrong , Ma Yan , Zhao Caibin , Wang Wenliang 
Published: August 2012

Abstract A series of combinations of thiophene and vinyl/butadiene were investigated by ab initio and DFT methods to explore their electronic structures and charge transfer properties. The results show that increasing thiophene ring and vinyl number is a rational strategy to raise the HOMO energy levels and lower the LUMO energy levels. Moving the vinyl from the periphery to the core has the slight effect on the HOMO and LUMO energy levels. Furthermore, replacing the middle vinyl and end‐capped vinyl of 3b (T5V4) with the butadiene can lower LUMO energy levels and then facilitate the electron injection. Above all, the close hole and electron reorganization energies (λh and λe) are observed from these compounds. However, the λes are smaller than their respective λhs in some compounds, which is relatively rare in organic materials. Especially, the promising ambipolar material 3c (T5B4) is recommended theoretically for possessing the equivalent minimum λh (0.24 eV) and λe (0.24 eV). The absorption wavelengths exhibit red shifts with the increasing of the thiophene ring and the vinyl number under the same configuration, which correspond to the reverse order of ΔEH‐L and Eg. The linear relationships are found between experimental lowest singlet excited energies (Eexp) with theoretical values ΔEH‐L and Eg.
Adsorption and Decomposition Mechanism of 1,1‐Diamino‐2,2‐dinitroethylene on Al(111) Surface by Periodic DFT Calculations
Authors: Ye Caichao , Ju Xuehai , Zhao Fengqi , Xu Siyu 
Published: August 2012

AbstractThe adsorption of 1,1‐diamino‐2,2‐dinitroethylene (FOX‐7) molecule on the Al(111) surface was investigated by the generalized gradient approximation (GGA) of density functional theory (DFT). The calculations employ a supercell (4×4×2) slab model and three‐dimensional periodic boundary conditions. The strong attractive forces between oxygen and aluminum atoms induce the NO bond breaking of the FOX‐7. Subsequently, the dissociated oxygen atoms and radical fragment of FOX‐7 oxidize the Al surface. The largest adsorption energy is −940.5 kJ/mol. Most of charge transfer is 3.31e from the Al surface to the fragment of FOX‐7 molecule. We also investigated the adsorption and decomposition mechanism of FOX‐7 molecule on the Al(111) surface. The activation energy for the dissociation steps of P2 con?guration is as large as 428.8 kJ/mol, while activation energies of other con?gurations are much smaller, in range of 2.4 to 147.7 kJ/mol.
Crystallization and Morphology of Autophobic Dewetted Poly(ε‐caprolactone)‐b‐poly(L‐lactide) Diblock Copolymer Ultrathin Films
Authors: Yan Derong , Huang Haiying , He Tianbai 
Published: August 2012

AbstractWe have investigated the crystallization and morphological behaviors of poly(ε‐caprolactone)‐b‐poly(L‐lactide) (PCL‐b‐PLLA) in its autophobic dewetted ultrathin films (∼11 nm) using atomic force microscopy (AFM) and transmission electron microscopy (TEM). The autophobic dewetting process creates a well defined film geometry containing an extremely thin wetting layer (∼4.5 nm) with densely distributed micrometer droplets atop, which restricts the primary nucleation process to occurring only in the droplets. In addition to the normally encountered flat‐on lamellae, the growth of edge‐on lamellae in such a thin wetting layer has been observed on both of two crystallization paths. In thermal crystallization, flat‐on lamellae are favored at small supercoolings while edge‐on lamellae appear at very large supercoolings both in the droplets and the wetting layer. For cold crystallization, the edge‐on lamellae can form easily in the droplets and grow into the wetting layer even at very small supercoolings. These observations are explained on the basis that the nucleation and lamellar orientation are strongly affected by the film geometry, the crystallization paths, and the applied supercoolings.
Facile and Efficient Synthesis of (R)‐4‐(Benzyloxy)‐3‐methylbutanenitrile: Toward Developing a Versatile Chiral Building Block
Authors: Song Zijie , Shi Yong , Jin Ronghua , Lin Jingrong , Tian Weisheng 
Published: August 2012

AbstractA practical synthesis of (R)‐4‐(benzyloxy)‐3‐methylbutanenitrile, a potential chiral building block, from the corresponding α‐keto ester in high yield and large scale was presented.
An Efficient α‐Alkylation of Aromatic Ketones with Primary Alcohols Catalyzed by [Cp∗︁IrCl2]2 without Solvent
Authors: Li Jian , Zhang Weixing , Wang Feng , Jiang Min , Dong Xiaochun , Zhao Weili 
Published: August 2012

AbstractAromatic ketones are directly alkylated at α position with primary alcohols at 110°C in the presence of catalytic amount of KOH and [Cp∗︁IrCl2]2 (Cp∗︁=pentamethylcyclopentadienyl) catalyst. The reaction is carried out in the absence of any solvent or additive, which generates only water as the byproduct in theory. It is very efficient and generally completed in 10 min in good isolated yields. The reaction is believed to undergo successive hydrogen transfer and cross aldol condensation processes.
Significant Promotion of Morphology in Fabricating Efficient Environment Protector
Authors: Zhou Yu , Qian Wenjuan , Yang Jing , Zhou Shilu , Wang Ying , Zhu Jianhua 
Published: August 2012

AbstractA new strategy of morphology control was applied for mesoporous silica SBA‐15 to fabricate efficient environment protector, and the micro‐ and macro‐morphology of SBA‐15 were simultaneously controlled in weak acidic condition by using citric acid. Through simply tuning the synthetic temperature, monolithic SBA‐15 materials with tunable macroporous structure was fabricated by using mild shearing force field in the citric acid route. Owning to the strong promotion of special morphology, the SBA‐15 monolith can efficiently eliminate the phenol from environmental tobacco smoke (ETS), and the reduction ratio is twice higher than that by tetraethylenepentamine (TEPA) modified powder‐like SBA‐15. These results indicated that morphology of mesoporous materials played a dominant role in environmental purification.
Surgical treatment of colon cancer in patients aged 80 years and older
Authors: Neuman Heather B. , O'Connor Erin S. , Weiss Jennifer , LoConte Noelle K. , Greenblatt David Y. , Greenberg Caprice C. , Smith Maureen A. 
Published: August 2012

AbstractBACKGROUND:Age‐related disparities in colon cancer treatment exist, with older patients being less likely to receive recommended therapy. However, to the authors' knowledge, few studies to date have focused on receipt of surgery. The objective of the current study was to describe patterns of surgery in patients aged ≥ 80 years with colon cancer and examine outcomes with and without colectomy.METHODS:Medicare beneficiaries aged ≥ 80 years with colon cancer who were diagnosed between 1992 and 2005 were identified from the Surveillance, Epidemiology, and End Results‐Medicare database. Multivariable logistic regression analysis was used to assess factors associated with nonoperative management. Kaplan‐Meier survival analysis determined 1‐year overall and colon cancer‐specific survival.RESULTS:Of 31,574 patients, 80% underwent colectomy. Approximately 46% were diagnosed during an urgent/emergent hospital admission, with decreased 1‐year overall survival (70% vs 86% for patients diagnosed during an elective admission) noted among these individuals. Factors found to be most predictive of nonoperative management included older age, black race, more hospital admissions, use of home oxygen, use of a wheelchair, being frail, and having dementia. For both operative and nonoperative patients, the 1‐year overall survival rate was lower than the colon cancer‐specific survival rate (operative patients: 78% vs 89%; nonoperative patients: 58% vs 78%).CONCLUSIONS:The majority of older patients with colon cancer undergo surgery, with improved outcomes noted compared with nonoperative management. However, many patients who are not selected for surgery die of unrelated causes, reflecting good surgical selection. Patients undergoing surgery during an urgent/emergent admission have an increased short‐term mortality risk. Because the earlier detection of colon cancer may increase the percentage of older patients undergoing elective surgery, the findings of the current study may have policy implications for colon cancer screening and suggest that age should not be the only factor driving cancer screening recommendations. Cancer 2013. © 2012 American Cancer Society.
Hurthle cell carcinoma
Authors: Goffredo Paolo , Roman Sanziana A. , Sosa Julie A. 
Published: August 2012

AbstractBACKGROUND:Hurthle cell carcinoma (HCC) is an uncommon and more aggressive thyroid cancer. To date, there is a paucity of data at a population level. In this study, demographic, clinical, and pathologic characteristics of HCC were investigated and compared with other types of differentiated thyroid cancers (ODTCs). The authors also evaluated disease‐specific survival and compliance with American Thyroid Association (ATA) management guidelines from 2009.METHODS:The Surveillance, Epidemiology, and End Results (SEER) database from 1988 to 2009 was used to obtain data on patients with thyroid cancer. Data analyses were performed using chi‐square tests, analysis of variance, Kaplan‐Meier analysis, binary logistic regression, and Cox proportional hazards regression.RESULTS:In total, 3311 patients with HCC and 59,585 patients with ODTC were identified. Compared with ODTC, HCC was more common among men (31.1% vs 23.0% for ODTC; P < .001) and among older patients (mean age, 57.6 years vs 48.9 years for ODTC; P < .001). Patients with HCC presented with higher SEER disease stage (P < .001), and their tumors were larger (36.1 mm vs 20.2 mm for ODTC; P < .001). Fewer patients underwent total thyroidectomy (P = .028). Both overall and disease‐specific survival were lower for patients with HCC (P < .001), and neither improved over the last 2 decades (P = .689). After adjustment, age ≥45 years, not undergoing surgery, and metastatic disease were strongly associated with a worse prognosis (hazard ratio >3.0). Compliance with recommended surgical treatment according to ATA guidelines was lower among patients with HCC aged ≥65 years (odds ratio [OR], 1.43; P = .002) and among unmarried patients (OR, 1.29; P = .004). Predictors of noncompliance with ATA guidelines for treatment with radioactive implants or radioisotopes were age ≥65 years (OR, 1.31; P = .017), diagnosis between 1988 and 1997, no surgery, and partial thyroidectomy (OR, 1.81, 19.48, and 4.02, respectively; P < .001).CONCLUSIONS:HCC has more aggressive behavior and compromised survival compared with ODTC. The current results indicated that it may be important to consider a different staging system or separate practice guidelines. Cancer 2013. © 2012 American Cancer Society.
Survival of patients with marginal zone lymphoma
Authors: Olszewski Adam J. , Castillo Jorge J. 
Published: August 2012

AbstractBACKGROUND.Prognostic factors and outcomes in patients with marginal zone lymphoma (MZL) have been studied in small cohort studies, which may not reflect the population at large.METHODS.Clinical characteristics and survival outcomes of adult patients with MZL who were diagnosed between 1995 and 2009 were evaluated using the Surveillance, Epidemiology, and End Results (SEER) database. The authors generated clinical prognostic models for subtypes of MZL and compared survival during the periods of 1995 through 2000, 2001 through 2004, and 2005 through 2009.RESULTS.The prognosis was significantly better for patients with mucosa‐associated lymphoid tissue (MALT) lymphoma (5‐year relative survival rate of 88.7%; P < .0001) compared with those with the splenic MZL (SMLZ)or nodal MZL (NMZL) subtypes (5‐year relative survival rates of 79.7% and 76.5%, respectively). There was evidence of improved outcomes in patients with NMZL and MALT lymphomas between 1995 and 2009 (P < .0001), with no difference noted in patients with SMZL (P = .56). Advancing age and the presence of B symptoms had prognostic significance in all MZL subtypes. Male sex and stage of disease were significant only for the NMZL and MALT categories. Survival in patients with MALT lymphomas varied depending on the site of origin, with a worse prognosis noted in those with gastrointestinal and pulmonary locations of origin (5‐year incidence rate of lymphoma‐related death, 9.5%‐14.3%) compared with ocular, cutaneous, and endocrine sites (4.5%‐7.8%; P < .0001).CONCLUSIONS.The survival for patients with SMZL is similar to that for those with NMZL, and unlike the NMZL and MALT subtypes, it has not improved over the past decade. The prognosis of patients with MALT lymphoma varies according to the anatomical site of origin. Cancer 2013. © 2012 American Cancer Society.
Latest trends in computer architectures and parallel and distributed technologies
Authors: Schulze Bruno , Rebello Vinod , Moreira Jose 
Published: August 2012

ABSTRACTThis special issue focuses on new developments in high performance applications, as well as the latest trends in computer architecture and parallel and distributed technologies, and is based on extended, thoroughly revised papers from the 22nd International Symposium on Computer Architecture and High Performance Computing. The authors were invited to provide extended versions of their original papers, taking into account comments and suggestions raised during the peer review process and comments from the audience during the conference. Copyright © 2012 John Wiley & Sons, Ltd.
A multi‐GPU shallow‐water simulation with transport of contaminants
Authors: Viñas M. , Lobeiras J. , Fraguela B.B. , Arenaz M. , Amor M. , García J.A. , Castro M.J. , Doallo R. 
Published: August 2012

SUMMARYThis work presents cost‐effective multi‐graphics processing unit (GPU) parallel implementations of a finite‐volume numerical scheme for solving pollutant transport problems in bidimensional domains. The fluid is modeled by 2D shallow‐water equations, whereas the transport of pollutant is modeled by a transport equation. The 2D domain is discretized using a first‐order Roe finite‐volume scheme. Specifically, this paper presents multi‐GPU implementations of both a solution that exploits recomputation on the GPU and an optimized solution that is based on a ghost cell decoupling approach. Our multi‐GPU implementations have been optimized using nonblocking communications, overlapping communications and computations and the application of ghost cell expansion to minimize communications. The fastest one reached a speedup of 78 × using four GPUs on an InfiniBand network with respect to a parallel execution on a multicore CPU with six cores and two‐way hyperthreading per core. Such performance, measured using a realistic problem, enabled the calculation of solutions not only in real time but also in orders of magnitude faster than the simulated time.Copyright © 2012 John Wiley & Sons, Ltd.
Role of Water in the Chlorine Evolution Reaction at RuO2‐Based Electrodes—Understanding Electrocatalysis as a Resonance Phenomenon
Authors: Zeradjanin Aleksandar R. , Menzel Nadine , Strasser Peter , Schuhmann Wolfgang 
Published: August 2012

AbstractThe reaction path of the Cl2 evolution reaction (CER) was investigated by combining electrochemical and spectroscopic methods. It is shown that oxidation and reconstruction of the catalyst surface during CER is a consequence of the interaction between RuO2 and water. The state of the RuO2 surface during the electrochemical reaction was analyzed in situ by using Raman spectroscopy to monitor vibrations of the crystal lattice of RuO2 and changes in the surface concentration of the adsorbed species as a function of the electrode potential. The role of the solvent was recognized as being crucial in the formation of an oxygen‐containing hydrophilic layer, which is a key prerequisite for electrocatalytic Cl2 formation. Water (more precisely the OH adlayer) is understood not just as a medium that allows adsorption of intermediates, but also as an integral part of the intermediate formed during the electrochemical reaction. New insights into the general understanding of electrocatalysis were obtained by utilizing the vibration frequencies of the crystal lattice as a dynamic catalytic descriptor instead of thermodynamic descriptors, such as the adsorption energy of intermediates. Interpretation of the derived “volcano” curve suggests that electrocatalysis is governed by a resonance phenomenon.
An Efficient and Convenient Palladium Catalyst System for the Synthesis of Amines from Allylic Alcohols
Authors: Banerjee Debasis , Jagadeesh Rajenahally V. , Junge Kathrin , Junge Henrik , Beller Matthias 
Published: August 2012

AbstractA novel catalyst system for efficient amination of allylic alcohols with aryl and alkyl amines is presented. By applying a convenient combination consisting of Pd(OAc)2/1,10‐phenanthroline, a variety of allylic alcohols reacted smoothly to give the corresponding secondary and tertiary amines in good to excellent yields with high regioselectivity. The usefulness of our protocol is demonstrated in the one‐step synthesis of the antifungal drug naftifine and the calcium channel blocker flunarizine.