Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials

Recent years witnessed a rapid growth of interest of scientific and engineering communities to thermal properties of materials. Carbon allotropes and derivatives occupy a unique place in terms of their ability to conduct heat. The room-temperature thermal conductivity of carbon materials span an extraordinary large range - of over five orders of magnitude - from the lowest in amorphous carbons to the highest in graphene and carbon nanotubes. I review thermal and thermoelectric properties of carbon materials focusing on recent results for graphene, carbon nanotubes and nanostructured carbon materials with different degrees of disorder. A special attention is given to the unusual size dependence of heat conduction in two-dimensional crystals and, specifically, in graphene. I also describe prospects of applications of graphene and carbon materials for thermal management of electronics.Comment: Review Paper; 37 manuscript pages; 4 figures and 2 boxe

Analyzing multitarget activity landscapes using protein-ligand interaction fingerprints: interaction cliffs.

This is the original submitted version, before peer review. The final peer-reviewed version is available from ACS at http://pubs.acs.org/doi/abs/10.1021/ci500721x.Activity landscape modeling is mostly a descriptive technique that allows rationalizing continuous and discontinuous SARs. Nevertheless, the interpretation of some landscape features, especially of activity cliffs, is not straightforward. As the nature of activity cliffs depends on the ligand and the target, information regarding both should be included in the analysis. A specific way to include this information is using protein-ligand interaction fingerprints (IFPs). In this paper we report the activity landscape modeling of 507 ligand-kinase complexes (from the KLIFS database) including IFP, which facilitates the analysis and interpretation of activity cliffs. Here we introduce the structure-activity-interaction similarity (SAIS) maps that incorporate information on ligand-target contact similarity. We also introduce the concept of interaction cliffs defined as ligand-target complexes with high structural and interaction similarity but have a large potency difference of the ligands. Moreover, the information retrieved regarding the specific interaction allowed the identification of activity cliff hot spots, which help to rationalize activity cliffs from the target point of view. In general, the information provided by IFPs provides a structure-based understanding of some activity landscape features. This paper shows examples of analyses that can be carried out when IFPs are added to the activity landscape model.M-L is very grateful to CONACyT (No. 217442/312933) and the Cambridge Overseas Trust for funding. AB thanks Unilever for funding and the European Research Council for a Starting Grant (ERC-2013- StG-336159 MIXTURE). J.L.M-F. is grateful to the School of Chemistry, Department of Pharmacy of the National Autonomous University of Mexico (UNAM) for support. This work was supported by a scholarship from the Secretariat of Public Education and the Mexican government

Effects of fluoxetine on functional outcomes after acute stroke (FOCUS): a pragmatic, double-blind, randomised, controlled trial

Background Results of small trials indicate that fluoxetine might improve functional outcomes after stroke. The FOCUS trial aimed to provide a precise estimate of these effects. Methods FOCUS was a pragmatic, multicentre, parallel group, double-blind, randomised, placebo-controlled trial done at 103 hospitals in the UK. Patients were eligible if they were aged 18 years or older, had a clinical stroke diagnosis, were enrolled and randomly assigned between 2 days and 15 days after onset, and had focal neurological deficits. Patients were randomly allocated fluoxetine 20 mg or matching placebo orally once daily for 6 months via a web-based system by use of a minimisation algorithm. The primary outcome was functional status, measured with the modified Rankin Scale (mRS), at 6 months. Patients, carers, health-care staff, and the trial team were masked to treatment allocation. Functional status was assessed at 6 months and 12 months after randomisation. Patients were analysed according to their treatment allocation. This trial is registered with the ISRCTN registry, number ISRCTN83290762. Findings Between Sept 10, 2012, and March 31, 2017, 3127 patients were recruited. 1564 patients were allocated fluoxetine and 1563 allocated placebo. mRS data at 6 months were available for 1553 (99·3%) patients in each treatment group. The distribution across mRS categories at 6 months was similar in the fluoxetine and placebo groups (common odds ratio adjusted for minimisation variables 0·951 [95% CI 0·839–1·079]; p=0·439). Patients allocated fluoxetine were less likely than those allocated placebo to develop new depression by 6 months (210 [13·43%] patients vs 269 [17·21%]; difference 3·78% [95% CI 1·26–6·30]; p=0·0033), but they had more bone fractures (45 [2·88%] vs 23 [1·47%]; difference 1·41% [95% CI 0·38–2·43]; p=0·0070). There were no significant differences in any other event at 6 or 12 months. Interpretation Fluoxetine 20 mg given daily for 6 months after acute stroke does not seem to improve functional outcomes. Although the treatment reduced the occurrence of depression, it increased the frequency of bone fractures. These results do not support the routine use of fluoxetine either for the prevention of post-stroke depression or to promote recovery of function. Funding UK Stroke Association and NIHR Health Technology Assessment Programme

Effect of Si/Al ratio of HMS support on catalytic functionalities of Mo, CoMo, NiMo hydrotreating catalysts

Al-HMS mesoporous materials with varying Si/Al ratios were synthesized and characterized using XRD and pore size distribution. Mo, CoMo, NiMo catalysts were prepared using these supports and tested for HDS of Thiophene, Hydrogenation of Cyclohexene and Hydrodeoxygenation of Furan. The activities increased significantly with introduction of Al in HMS structure. The systematic variation of activities indicated that Al influences the properties of supported molybdenum phase by variation of edge sites which are connected to promoter atoms. Keywords: Al-HMS; HDS; Hydrotreating; Mesoporous materials; Hydrogenatio

Synthesis and characterization of acidic properties of Al-HMS materials of varying Si/Al ratios

HMS and Al-HMS materials with Si/Al ratio in the range 5–45 were synthesized by neutral templating pathway. The as synthesized as well as calcined samples were examined for pore size distribution, surface area and XRD. These investigations confirmed the hexagonal mesoporous structure formation at all Si/Al ratios. The TGA measurements indicated that two types of template species interacting with Si or Al could be distinguished. The acidity and acid strength distribution studies using microcalorimetric NH3 adsorption indicated that the acidity increases with Al content in the mesoporous structure. The presence of Al in the structure creates a wide variety of acid sites of varying strengths. The heterogeneity of the sites also increases with Al content of the catalysts. The activities for cumene cracking reaction to test acidity of the materials supported the trend obtained from microcalorimetric NH3 adsorption results. Keywords: HMS; Al-HMS; Mesoporous materials; Microcalorimetry; Acidity; Acid strength distributio

Effect of sintering on the catalytic functionalities of MOS<SUB>2</SUB>/Al<SUB>2</SUB>O<SUB>3</SUB> catalysts

Effect of sintering on physico-chemical and catalytic properties of Mo, Co-Mo, Ni-Mo supported on &#947;-Al2O3 is reported. Such effects on hydrodesulfurization (HDS), hydrogenation (HYD) and hydrodeoxygenation (HDO) are investigated as a function of sintering temperature. The results indicated that HDS and HYD have different optimum calcination temperatures and these functionalities originate from different sites. The results are discussed in the light of molybdenum sulfide dispersion, promotional effects and phase transformations of active component, promoters and support

Physico-chemical characterization and catalysis on mesoporous Al-HMS supported molybdenum hydrotreating catalysts

HMSand Al-HMSmaterials were synthesized by neutral templating pathway and Mo, CoMo, NiMo catalysts were prepared using them as the support. On Al-HMS material (Si/Al = 35) as the support, Mo concentration varied from 2 to 14 wt.%. The promotional effects were studied on 10 wt.% Mo/Al-HMS using 1–5 wt.% Co and Ni. All these catalysts were characterized by surface area, X-ray diffraction (XRD), temperature programmed reduction (TPR) and oxygen chemisorption methods. The catalytic activities for HDS, HYD and HDO were evaluated on sulfided catalysts. The oxygen chemisorption and catalytic activities as a function of Mo loading indicated that a correlation exists between these two parameters for all these reactions. A comparison with -Al2O3 supported catalysts indicated that these catalysts exhibit higher activities. The results on HMS, Al-HMS supported catalysts indicated that HMS mesoporous structure has a unique ability to impart higher activities in the supported MoS2 phase through metal support interactions. © 2002 Elsevier Science B.V. All rights reserved

A stereospecific synthesis of (4R)-4-[(E)-2-butenyl]-4, N-dimethyl-L-threonine (MeBmt)

The utility of readily obtainable cis -oxazolidinone derivative (14) has been explored for the efficient and stereospecific synthesis of (4R&#x0332;)-4-[(E)-2-butenyl]-4,N-dimethyl-L-threonine, an unusual syn-&#946;-hydroxy-&#945;-amino acid of cyclosporine

Physico-chemical characterization and catalysis on mesoporous Al-HMS supported molybdenum hydrotreating catalysts

HMS and Al-HMS materials were synthesized by neutral templating pathway and Mo, CoMo, NiMo catalysts were prepared using them as the support. On Al-HMS material (Si/Al=35) as the support, Mo concentration varied from 2 to 14 wt.%. The promotional effects were studied on 10 wt.% Mo/Al-HMS using 1-5 wt.% Co and Ni. All these catalysts were characterized by surface area, X-ray diffraction (XRD), temperature programmed reduction (TPR) and oxygen chemisorption methods. The catalytic activities for HDS, HYD and HDO were evaluated on sulfided catalysts. The oxygen chemisorption and catalytic activities as a function of Mo loading indicated that a correlation exists between these two parameters for all these reactions. A comparison with &#947;-Al2O3 supported catalysts indicated that these catalysts exhibit higher activities. The results on HMS, Al-HMS supported catalysts indicated that HMS mesoporous structure has a unique ability to impart higher activities in the supported MoS2 phase through metal support interactions

A versatile protocol for &#946;-hydroxy-&#945;-amino acids: an application to (4R)-4-[(e)-2-butenyl]-4n-dimethyl-l-threonine (MeBmt)

cis -Oxazolidinone derivative (30) readily realised from chiral 2,3-epoxy alcohol (27) had been exploited in the synthesis of (4R&#x0332;)-4-[(E)-2-butenyl]-4,N-dimethyl-L-threonine (2), an unusual &#946;-hydroxy-&#945;-amino acid present in cyclosporin. The intrinsic feature of this approach involved facile isomerisation of cis-oxazolidinone derivative (31) into the trans -isomer (32) whose hydrolysis provided syn -&#946;-hydroxy-&#945;-amino acid