WorldWideScience

Sample records for multi-scale chemical science

  1. Collaborating for Multi-Scale Chemical Science

    Energy Technology Data Exchange (ETDEWEB)

    William H. Green

    2006-07-14

    Advanced model reduction methods were developed and integrated into the CMCS multiscale chemical science simulation software. The new technologies were used to simulate HCCI engines and burner flames with exceptional fidelity.

  2. Multi-scale modeling for sustainable chemical production.

    Science.gov (United States)

    Zhuang, Kai; Bakshi, Bhavik R; Herrgård, Markus J

    2013-09-01

    With recent advances in metabolic engineering, it is now technically possible to produce a wide portfolio of existing petrochemical products from biomass feedstock. In recent years, a number of modeling approaches have been developed to support the engineering and decision-making processes associated with the development and implementation of a sustainable biochemical industry. The temporal and spatial scales of modeling approaches for sustainable chemical production vary greatly, ranging from metabolic models that aid the design of fermentative microbial strains to material and monetary flow models that explore the ecological impacts of all economic activities. Research efforts that attempt to connect the models at different scales have been limited. Here, we review a number of existing modeling approaches and their applications at the scales of metabolism, bioreactor, overall process, chemical industry, economy, and ecosystem. In addition, we propose a multi-scale approach for integrating the existing models into a cohesive framework. The major benefit of this proposed framework is that the design and decision-making at each scale can be informed, guided, and constrained by simulations and predictions at every other scale. In addition, the development of this multi-scale framework would promote cohesive collaborations across multiple traditionally disconnected modeling disciplines to achieve sustainable chemical production. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Multi-scale modeling for sustainable chemical production

    DEFF Research Database (Denmark)

    Zhuang, Kai; Bakshi, Bhavik R.; Herrgard, Markus

    2013-01-01

    associated with the development and implementation of a su stainable biochemical industry. The temporal and spatial scales of modeling approaches for sustainable chemical production vary greatly, ranging from metabolic models that aid the design of fermentative microbial strains to material and monetary flow......With recent advances in metabolic engineering, it is now technically possible to produce a wide portfolio of existing petrochemical products from biomass feedstock. In recent years, a number of modeling approaches have been developed to support the engineering and decision-making processes...... models that explore the ecological impacts of all economic activities. Research efforts that attempt to connect the models at different scales have been limited. Here, we review a number of existing modeling approaches and their applications at the scales of metabolism, bioreactor, overall process...

  4. Multi-scale fracture damage associated with underground chemical explosions

    Science.gov (United States)

    Swanson, E. M.; Sussman, A. J.; Wilson, J. E.; Townsend, M. J.; Prothro, L. B.; Gang, H. E.

    2018-05-01

    Understanding rock damage induced by explosions is critical for a number of applications including the monitoring and verification of underground nuclear explosions, mine safety issues, and modeling fluid flow through fractured rock. We use core observations, televiewer logs, and thin section observations to investigate fracture damage associated with two successive underground chemical explosions (SPE2 and SPE3) in granitic rock at both the mesoscale and microscale. We compare the frequency and orientations of core-scale fractures, and the frequency of microfractures, between a pre-experiment core and three post-experiment cores. Natural fault zones and explosion-induced fractures in the vicinity of the explosive source are readily apparent in recovered core and in thin sections. Damage from faults and explosions is not always apparent in fracture frequency plots from televiewer logs, although orientation data from these logs suggests explosion-induced fracturing may not align with the pre-existing fracture sets. Core-scale observations indicate the extent of explosion-induced damage is 10.0 m after SPE2 and 6.8 m after SPE3, despite both a similar size and location for both explosions. At the microscale, damage is observed to a range distance of 10.2 ± 0.9 m after SPE2, and 16.6 ± 0.9 and 11.2 ± 0.6 in two different cores collected after SPE3. Additional explosion-induced damage, interpreted to be the result of spalling, is readily apparent near the surface, but only in the microfracture data. This depth extent and intensity of damage in the near-surface region also increased after an additional explosion. This study highlights the importance of evaluating structural damage at multiple scales for a more complete characterization of the damage, and particularly shows the importance of microscale observations for identifying spallation-induced damage.

  5. Superhydrophobic multi-scale ZnO nanostructures fabricated by chemical vapor deposition method.

    Science.gov (United States)

    Zhou, Ming; Feng, Chengheng; Wu, Chunxia; Ma, Weiwei; Cai, Lan

    2009-07-01

    The ZnO nanostructures were synthesized on Si(100) substrates by chemical vapor deposition (CVD) method. Different Morphologies of ZnO nanostructures, such as nanoparticle film, micro-pillar and micro-nano multi-structure, were obtained with different conditions. The results of XRD and TEM showed the good quality of ZnO crystal growth. Selected area electron diffraction analysis indicates the individual nano-wire is single crystal. The wettability of ZnO was studied by contact angle admeasuring apparatus. We found that the wettability can be changed from hydrophobic to super-hydrophobic when the structure changed from smooth particle film to single micro-pillar, nano-wire and micro-nano multi-scale structure. Compared with the particle film with contact angle (CA) of 90.7 degrees, the CA of single scale microstructure and sparse micro-nano multi-scale structure is 130-140 degrees, 140-150 degrees respectively. But when the surface is dense micro-nano multi-scale structure such as nano-lawn, the CA can reach to 168.2 degrees . The results indicate that microstructure of surface is very important to the surface wettability. The wettability on the micro-nano multi-structure is better than single-scale structure, and that of dense micro-nano multi-structure is better than sparse multi-structure.

  6. Multi-scale modelling of ions in solution: from atomistic descriptions to chemical engineering

    International Nuclear Information System (INIS)

    Molina, J.J.

    2011-01-01

    Ions in solution play a fundamental role in many physical, chemical, and biological processes. The PUREX process used in the nuclear industry to the treatment of spent nuclear fuels is considered as an example. For industrial applications these systems are usually described using simple analytical models which are fitted to reproduce the available experimental data. In this work, we propose a multi-scale coarse graining procedure to derive such models from atomistic descriptions. First, parameters for classical force-fields of ions in solution are extracted from ab-initio calculations. Effective (McMillan-Mayer) ion-ion potentials are then derived from radial distribution functions measured in classical molecular dynamics simulations, allowing us to define an implicit solvent model of electrolytes. Finally, perturbation calculations are performed to define the best possible representation for these systems, in terms of charged hard-sphere models. Our final model is analytical and contains no free 'fitting' parameters. It shows good agreement with the exact results obtained from Monte-Carlo simulations for the thermodynamic and structural properties. Development of a similar model for the electrolyte viscosity, from information derived from atomistic descriptions, is also introduced. (author)

  7. EPOS Multi-Scale Laboratory platform: a long-term reference tool for experimental Earth Sciences

    Science.gov (United States)

    Trippanera, Daniele; Tesei, Telemaco; Funiciello, Francesca; Sagnotti, Leonardo; Scarlato, Piergiorgio; Rosenau, Matthias; Elger, Kirsten; Ulbricht, Damian; Lange, Otto; Calignano, Elisa; Spiers, Chris; Drury, Martin; Willingshofer, Ernst; Winkler, Aldo

    2017-04-01

    With continuous progress on scientific research, a large amount of datasets has been and will be produced. The data access and sharing along with their storage and homogenization within a unique and coherent framework is a new challenge for the whole scientific community. This is particularly emphasized for geo-scientific laboratories, encompassing the most diverse Earth Science disciplines and typology of data. To this aim the "Multiscale Laboratories" Work Package (WP16), operating in the framework of the European Plate Observing System (EPOS), is developing a virtual platform of geo-scientific data and services for the worldwide community of laboratories. This long-term project aims at merging the top class multidisciplinary laboratories in Geoscience into a coherent and collaborative network, facilitating the standardization of virtual access to data, data products and software. This will help our community to evolve beyond the stage in which most of data produced by the different laboratories are available only within the related scholarly publications (often as print-version only) or they remain unpublished and inaccessible on local devices. The EPOS multi-scale laboratory platform will provide the possibility to easily share and discover data by means of open access, DOI-referenced, online data publication including long-term storage, managing and curation services and to set up a cohesive community of laboratories. The WP16 is starting with three pilot cases laboratories: (1) rock physics, (2) palaeomagnetic, and (3) analogue modelling. As a proof of concept, first analogue modelling datasets have been published via GFZ Data Services (http://doidb.wdc-terra.org/search/public/ui?&sort=updated+desc&q=epos). The datasets include rock analogue material properties (e.g. friction data, rheology data, SEM imagery), as well as supplementary figures, images and movies from experiments on tectonic processes. A metadata catalogue tailored to the specific communities

  8. Education, Outreach, and Diversity Partnerships and Science Education Resources From the Center for Multi-scale Modeling of Atmospheric Processes

    Science.gov (United States)

    Foster, S. Q.; Randall, D.; Denning, S.; Jones, B.; Russell, R.; Gardiner, L.; Hatheway, B.; Johnson, R. M.; Drossman, H.; Pandya, R.; Swartz, D.; Lanting, J.; Pitot, L.

    2007-12-01

    The need for improving the representation of cloud processes in climate models has been one of the most important limitations of the reliability of climate-change simulations. The new National Science Foundation- funded Center for Multi-scale Modeling of Atmospheric Processes (CMMAP) at Colorado State University (CSU) is a major research program addressing this problem over the next five years through a revolutionary new approach to representing cloud processes on their native scales, including the cloud-scale interactions among the many physical and chemical processes that are active in cloud systems. At the end of its first year, CMMAP has established effective partnerships between scientists, students, and teachers to meet its goals to: (1) provide first-rate graduate education in atmospheric science; (2) recruit diverse undergraduates into graduate education and careers in climate science; and (3) develop, evaluate, and disseminate educational resources designed to inform K-12 students, teachers, and the general public about the nature of the climate system, global climate change, and career opportunities in climate science. This presentation will describe the partners, our challenges and successes, and measures of achievement involved in the integrated suite of programs launched in the first year. They include: (1) a new high school Colorado Climate Conference drawing prestigious climate scientists to speak to students, (2) a summer Weather and Climate Workshop at CSU and the National Center for Atmospheric Research introducing K-12 teachers to Earth system science and a rich toolkit of teaching materials, (3) a program from CSU's Little Shop of Physics reaching 50 schools and 20,000 K-12 students through the new "It's Up In the Air" program, (4) expanded content, imagery, and interactives on clouds, weather, climate, and modeling for students, teachers, and the public on The Windows to the Universe web site at University Corporation for Atmospheric Research

  9. Multi-scale exploration of the technical, economic, and environmental dimensions of bio-based chemical production

    DEFF Research Database (Denmark)

    Zhuang, Kai; Herrgard, Markus

    2015-01-01

    factories. To address this issue, we have developed a comprehensive Multi-scale framework for modeling Sustainable Industrial Chemicals production (MuSIC), which integrates modeling approaches for cellular metabolism, bioreactor design, upstream/downstream processes and economic impact assessment. We...... investment in a new bio-based chemical industry, there is a need for assessing the technological, economic, and environmental potentials of combinations of biomass feedstocks, biochemical products, bioprocess technologies, and metabolic engineering approaches in the early phase of development of cell...... demonstrate the use of the MuSIC framework in a case study where two major polymer precursors (1,3-propanediol and 3-hydroxypropionic acid) are produced from two biomass feedstocks (corn-based glucose and soy-based glycerol) through 66 proposed biosynthetic pathways in two host organisms (Escherichia coli...

  10. A Multi-scale, Multi-disciplinary Approach for Assessing the Technological, Economic, and Environmental Performance of Bio-based Chemicals

    DEFF Research Database (Denmark)

    Herrgard, Markus; Sukumara, Sumesh; Campodonico Alt, Miguel Angel

    2015-01-01

    , the Multi-scale framework for Sustainable Industrial Chemicals (MuSIC) was introduced to address this issue by integrating modelling approaches at different scales ranging from cellular to ecological scales. This framework can be further extended by incorporating modelling of the petrochemical value chain...... towards a sustainable chemical industry....

  11. A multi-scale, multi-disciplinary approach for assessing the technological, economic and environmental performance of bio-based chemicals.

    Science.gov (United States)

    Herrgård, Markus; Sukumara, Sumesh; Campodonico, Miguel; Zhuang, Kai

    2015-12-01

    In recent years, bio-based chemicals have gained interest as a renewable alternative to petrochemicals. However, there is a significant need to assess the technological, biological, economic and environmental feasibility of bio-based chemicals, particularly during the early research phase. Recently, the Multi-scale framework for Sustainable Industrial Chemicals (MuSIC) was introduced to address this issue by integrating modelling approaches at different scales ranging from cellular to ecological scales. This framework can be further extended by incorporating modelling of the petrochemical value chain and the de novo prediction of metabolic pathways connecting existing host metabolism to desirable chemical products. This multi-scale, multi-disciplinary framework for quantitative assessment of bio-based chemicals will play a vital role in supporting engineering, strategy and policy decisions as we progress towards a sustainable chemical industry. © 2015 Authors; published by Portland Press Limited.

  12. Multi-scale exploration of the technical, economic, and environmental dimensions of bio-based chemical production.

    Science.gov (United States)

    Zhuang, Kai H; Herrgård, Markus J

    2015-09-01

    In recent years, bio-based chemicals have gained traction as a sustainable alternative to petrochemicals. However, despite rapid advances in metabolic engineering and synthetic biology, there remain significant economic and environmental challenges. In order to maximize the impact of research investment in a new bio-based chemical industry, there is a need for assessing the technological, economic, and environmental potentials of combinations of biomass feedstocks, biochemical products, bioprocess technologies, and metabolic engineering approaches in the early phase of development of cell factories. To address this issue, we have developed a comprehensive Multi-scale framework for modeling Sustainable Industrial Chemicals production (MuSIC), which integrates modeling approaches for cellular metabolism, bioreactor design, upstream/downstream processes and economic impact assessment. We demonstrate the use of the MuSIC framework in a case study where two major polymer precursors (1,3-propanediol and 3-hydroxypropionic acid) are produced from two biomass feedstocks (corn-based glucose and soy-based glycerol) through 66 proposed biosynthetic pathways in two host organisms (Escherichia coli and Saccharomyces cerevisiae). The MuSIC framework allows exploration of tradeoffs and interactions between economy-scale objectives (e.g. profit maximization, emission minimization), constraints (e.g. land-use constraints) and process- and cell-scale technology choices (e.g. strain design or oxygenation conditions). We demonstrate that economy-scale assessment can be used to guide specific strain design decisions in metabolic engineering, and that these design decisions can be affected by non-intuitive dependencies across multiple scales. Copyright © 2015 International Metabolic Engineering Society. Published by Elsevier Inc. All rights reserved.

  13. Building a multi-scaled geospatial temporal ecology database from disparate data sources: Fostering open science through data reuse

    Science.gov (United States)

    Soranno, Patricia A.; Bissell, E.G.; Cheruvelil, Kendra S.; Christel, Samuel T.; Collins, Sarah M.; Fergus, C. Emi; Filstrup, Christopher T.; Lapierre, Jean-Francois; Lotting, Noah R.; Oliver, Samantha K.; Scott, Caren E.; Smith, Nicole J.; Stopyak, Scott; Yuan, Shuai; Bremigan, Mary Tate; Downing, John A.; Gries, Corinna; Henry, Emily N.; Skaff, Nick K.; Stanley, Emily H.; Stow, Craig A.; Tan, Pang-Ning; Wagner, Tyler; Webster, Katherine E.

    2015-01-01

    Although there are considerable site-based data for individual or groups of ecosystems, these datasets are widely scattered, have different data formats and conventions, and often have limited accessibility. At the broader scale, national datasets exist for a large number of geospatial features of land, water, and air that are needed to fully understand variation among these ecosystems. However, such datasets originate from different sources and have different spatial and temporal resolutions. By taking an open-science perspective and by combining site-based ecosystem datasets and national geospatial datasets, science gains the ability to ask important research questions related to grand environmental challenges that operate at broad scales. Documentation of such complicated database integration efforts, through peer-reviewed papers, is recommended to foster reproducibility and future use of the integrated database. Here, we describe the major steps, challenges, and considerations in building an integrated database of lake ecosystems, called LAGOS (LAke multi-scaled GeOSpatial and temporal database), that was developed at the sub-continental study extent of 17 US states (1,800,000 km2). LAGOS includes two modules: LAGOSGEO, with geospatial data on every lake with surface area larger than 4 ha in the study extent (~50,000 lakes), including climate, atmospheric deposition, land use/cover, hydrology, geology, and topography measured across a range of spatial and temporal extents; and LAGOSLIMNO, with lake water quality data compiled from ~100 individual datasets for a subset of lakes in the study extent (~10,000 lakes). Procedures for the integration of datasets included: creating a flexible database design; authoring and integrating metadata; documenting data provenance; quantifying spatial measures of geographic data; quality-controlling integrated and derived data; and extensively documenting the database. Our procedures make a large, complex, and integrated

  14. Building a multi-scaled geospatial temporal ecology database from disparate data sources: fostering open science and data reuse.

    Science.gov (United States)

    Soranno, Patricia A; Bissell, Edward G; Cheruvelil, Kendra S; Christel, Samuel T; Collins, Sarah M; Fergus, C Emi; Filstrup, Christopher T; Lapierre, Jean-Francois; Lottig, Noah R; Oliver, Samantha K; Scott, Caren E; Smith, Nicole J; Stopyak, Scott; Yuan, Shuai; Bremigan, Mary Tate; Downing, John A; Gries, Corinna; Henry, Emily N; Skaff, Nick K; Stanley, Emily H; Stow, Craig A; Tan, Pang-Ning; Wagner, Tyler; Webster, Katherine E

    2015-01-01

    Although there are considerable site-based data for individual or groups of ecosystems, these datasets are widely scattered, have different data formats and conventions, and often have limited accessibility. At the broader scale, national datasets exist for a large number of geospatial features of land, water, and air that are needed to fully understand variation among these ecosystems. However, such datasets originate from different sources and have different spatial and temporal resolutions. By taking an open-science perspective and by combining site-based ecosystem datasets and national geospatial datasets, science gains the ability to ask important research questions related to grand environmental challenges that operate at broad scales. Documentation of such complicated database integration efforts, through peer-reviewed papers, is recommended to foster reproducibility and future use of the integrated database. Here, we describe the major steps, challenges, and considerations in building an integrated database of lake ecosystems, called LAGOS (LAke multi-scaled GeOSpatial and temporal database), that was developed at the sub-continental study extent of 17 US states (1,800,000 km(2)). LAGOS includes two modules: LAGOSGEO, with geospatial data on every lake with surface area larger than 4 ha in the study extent (~50,000 lakes), including climate, atmospheric deposition, land use/cover, hydrology, geology, and topography measured across a range of spatial and temporal extents; and LAGOSLIMNO, with lake water quality data compiled from ~100 individual datasets for a subset of lakes in the study extent (~10,000 lakes). Procedures for the integration of datasets included: creating a flexible database design; authoring and integrating metadata; documenting data provenance; quantifying spatial measures of geographic data; quality-controlling integrated and derived data; and extensively documenting the database. Our procedures make a large, complex, and integrated

  15. Multi-scale multi-physics computational chemistry simulation based on ultra-accelerated quantum chemical molecular dynamics method for structural materials in boiling water reactor

    International Nuclear Information System (INIS)

    Miyamoto, Akira; Sato, Etsuko; Sato, Ryo; Inaba, Kenji; Hatakeyama, Nozomu

    2014-01-01

    In collaboration with experimental experts we have reported in the present conference (Hatakeyama, N. et al., “Experiment-integrated multi-scale, multi-physics computational chemistry simulation applied to corrosion behaviour of BWR structural materials”) the results of multi-scale multi-physics computational chemistry simulations applied to the corrosion behaviour of BWR structural materials. In macro-scale, a macroscopic simulator of anode polarization curve was developed to solve the spatially one-dimensional electrochemical equations on the material surface in continuum level in order to understand the corrosion behaviour of typical BWR structural material, SUS304. The experimental anode polarization behaviours of each pure metal were reproduced by fitting all the rates of electrochemical reactions and then the anode polarization curve of SUS304 was calculated by using the same parameters and found to reproduce the experimental behaviour successfully. In meso-scale, a kinetic Monte Carlo (KMC) simulator was applied to an actual-time simulation of the morphological corrosion behaviour under the influence of an applied voltage. In micro-scale, an ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) code was applied to various metallic oxide surfaces of Fe 2 O 3 , Fe 3 O 4 , Cr 2 O 3 modelled as same as water molecules and dissolved metallic ions on the surfaces, then the dissolution and segregation behaviours were successfully simulated dynamically by using UA-QCMD. In this paper we describe details of the multi-scale, multi-physics computational chemistry method especially the UA-QCMD method. This method is approximately 10,000,000 times faster than conventional first-principles molecular dynamics methods based on density-functional theory (DFT), and the accuracy was also validated for various metals and metal oxides compared with DFT results. To assure multi-scale multi-physics computational chemistry simulation based on the UA-QCMD method for

  16. Corrosion chemistry closing comments: opportunities in corrosion science facilitated by operando experimental characterization combined with multi-scale computational modelling.

    Science.gov (United States)

    Scully, John R

    2015-01-01

    Recent advances in characterization tools, computational capabilities, and theories have created opportunities for advancement in understanding of solid-fluid interfaces at the nanoscale in corroding metallic systems. The Faraday Discussion on Corrosion Chemistry in 2015 highlighted some of the current needs, gaps and opportunities in corrosion science. Themes were organized into several hierarchical categories that provide an organizational framework for corrosion. Opportunities to develop fundamental physical and chemical data which will enable further progress in thermodynamic and kinetic modelling of corrosion were discussed. These will enable new and better understanding of unit processes that govern corrosion at the nanoscale. Additional topics discussed included scales, films and oxides, fluid-surface and molecular-surface interactions, selected topics in corrosion science and engineering as well as corrosion control. Corrosion science and engineering topics included complex alloy dissolution, local corrosion, and modelling of specific corrosion processes that are made up of collections of temporally and spatially varying unit processes such as oxidation, ion transport, and competitive adsorption. Corrosion control and mitigation topics covered some new insights on coatings and inhibitors. Further advances in operando or in situ experimental characterization strategies at the nanoscale combined with computational modelling will enhance progress in the field, especially if coupling across length and time scales can be achieved incorporating the various phenomena encountered in corrosion. Readers are encouraged to not only to use this ad hoc organizational scheme to guide their immersion into the current opportunities in corrosion chemistry, but also to find value in the information presented in their own ways.

  17. A Comparison of Machine Learning Algorithms for Chemical Toxicity Classification Using a Simulated Multi-Scale Data Model

    Science.gov (United States)

    Bioactivity profiling using high-throughput in vitro assays can reduce the cost and time required for toxicological screening of environmental chemicals and can also reduce the need for animal testing. Several public efforts are aimed at discovering patterns or classifiers in hig...

  18. A comparison of machine learning algorithms for chemical toxicity classification using a simulated multi-scale data model

    Directory of Open Access Journals (Sweden)

    Li Zhen

    2008-05-01

    Full Text Available Abstract Background Bioactivity profiling using high-throughput in vitro assays can reduce the cost and time required for toxicological screening of environmental chemicals and can also reduce the need for animal testing. Several public efforts are aimed at discovering patterns or classifiers in high-dimensional bioactivity space that predict tissue, organ or whole animal toxicological endpoints. Supervised machine learning is a powerful approach to discover combinatorial relationships in complex in vitro/in vivo datasets. We present a novel model to simulate complex chemical-toxicology data sets and use this model to evaluate the relative performance of different machine learning (ML methods. Results The classification performance of Artificial Neural Networks (ANN, K-Nearest Neighbors (KNN, Linear Discriminant Analysis (LDA, Naïve Bayes (NB, Recursive Partitioning and Regression Trees (RPART, and Support Vector Machines (SVM in the presence and absence of filter-based feature selection was analyzed using K-way cross-validation testing and independent validation on simulated in vitro assay data sets with varying levels of model complexity, number of irrelevant features and measurement noise. While the prediction accuracy of all ML methods decreased as non-causal (irrelevant features were added, some ML methods performed better than others. In the limit of using a large number of features, ANN and SVM were always in the top performing set of methods while RPART and KNN (k = 5 were always in the poorest performing set. The addition of measurement noise and irrelevant features decreased the classification accuracy of all ML methods, with LDA suffering the greatest performance degradation. LDA performance is especially sensitive to the use of feature selection. Filter-based feature selection generally improved performance, most strikingly for LDA. Conclusion We have developed a novel simulation model to evaluate machine learning methods for the

  19. Multi-scale Exploration of the Technical, Economic, and Environmental Dimensions of Bio-based Chemical Production

    DEFF Research Database (Denmark)

    Zhuang, Kai; Herrgard, Markus

    2014-01-01

    of a variety of policies and practices (e.g. land-usage, energy source mixture, CO2 emission cap), as well as trade offs between different objectives (e.g. profits for different sectors, emission minimization) for key stakeholders involved in the biochemical value chain (agriculture, energy, and biotechnology......In recent years, bio-based chemicals have gained traction as a sustainable alternative topetrochemicals. In order to maximize the impacts of researches and investments, there is a need to focus on the most promising combinations of feedstocks, biochemical products, and bioprocesses. To address...... this issue, we developed a multiscale framework that integrates modeling approaches across scales of cellular metabolism, bioreactor, bioprocess, and economy/ecosystem, and is able to simultaneously assess biological, technological, economic and environmental feasibility of different production scenarios...

  20. GEM-AQ/EC, an on-line global multi-scale chemical weather modelling system: model development and evaluation of global aerosol climatology

    Directory of Open Access Journals (Sweden)

    S. L. Gong

    2012-09-01

    Full Text Available A global air quality modeling system GEM-AQ/EC was developed by implementing tropospheric chemistry and aerosol processes on-line into the Global Environmental Multiscale weather prediction model – GEM. Due to the multi-scale features of the GEM, the integrated model, GEM-AQ/EC, is able to investigate chemical weather at scales from global to urban domains. The current chemical mechanism is comprised of 50 gas-phase species, 116 chemical and 19 photolysis reactions, and is complemented by a sectional aerosol module CAM (The Canadian Aerosol Module with 5 aerosols types: sulphate, black carbon, organic carbon, sea-salt and soil dust. Monthly emission inventories of black carbon and organic carbon from boreal and temperate vegetation fires were assembled using the most reliable areas burned datasets by countries, from statistical databases and derived from remote sensing products of 1995–2004. The model was run for ten years from from 1995–2004 with re-analyzed meteorology on a global uniform 1° × 1° horizontal resolution domain and 28 hybrid levels extending up to 10 hPa. The simulating results were compared with various observations including surface network around the globe and satellite data. Regional features of global aerosols are reasonably captured including emission, surface concentrations and aerosol optical depth. For various types of aerosols, satisfactory correlations were achieved between modeled and observed with some degree of systematic bias possibly due to large uncertainties in the emissions used in this study. A global distribution of natural aerosol contributions to the total aerosols is obtained and compared with observations.

  1. Argonne Chemical Sciences & Engineering - Awards Home

    Science.gov (United States)

    Argonne National Laboratory Chemical Sciences & Engineering DOE Logo CSE Home About CSE Argonne Home > Chemical Sciences & Engineering > Fundamental Interactions Catalysis & Energy Computational Postdoctoral Fellowships Contact Us CSE Intranet Awards Argonne's Chemical Sciences and

  2. Dimensions of chemical science

    Indian Academy of Sciences (India)

    C N R RAO. Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560 064, India. e-mail: ... century with Lavoisier when he propounded ideas on chemical ... we come to recognize that new trends in chemistry started after the ...

  3. Chemical sciences, annual report 1993

    International Nuclear Information System (INIS)

    1994-10-01

    The Chemical Sciences Division (CSD) is one of eleven research Divisions of the Lawrence Berkeley Laboratory, a DOE National Laboratory. In FY 1993, the Division made considerable progress on developing two end-stations and a beamline to advance combustion dynamics at the Advanced Light Source (ALS). In support of DOE's national role in combustion research and chemical science, the beamline effort will enable researchers from around the world to make fundamental advances in understanding the structure and reactivity of critical reaction intermediates and transients, and in understanding the dynamics of elementary chemical reactions. The Division has continued to place a strong emphasis on full compliance with environmental health and safety guidelines and regulations and has made progress in technology transfer to industry. Finally, the Division has begun a new program in advanced battery research and development that should help strengthen industrial competitiveness both at home and abroad

  4. Chemical sciences, annual report 1993

    Energy Technology Data Exchange (ETDEWEB)

    1994-10-01

    The Chemical Sciences Division (CSD) is one of eleven research Divisions of the Lawrence Berkeley Laboratory, a DOE National Laboratory. In FY 1993, the Division made considerable progress on developing two end-stations and a beamline to advance combustion dynamics at the Advanced Light Source (ALS). In support of DOE`s national role in combustion research and chemical science, the beamline effort will enable researchers from around the world to make fundamental advances in understanding the structure and reactivity of critical reaction intermediates and transients, and in understanding the dynamics of elementary chemical reactions. The Division has continued to place a strong emphasis on full compliance with environmental health and safety guidelines and regulations and has made progress in technology transfer to industry. Finally, the Division has begun a new program in advanced battery research and development that should help strengthen industrial competitiveness both at home and abroad.

  5. Study on high density multi-scale calculation technique

    International Nuclear Information System (INIS)

    Sekiguchi, S.; Tanaka, Y.; Nakada, H.; Nishikawa, T.; Yamamoto, N.; Yokokawa, M.

    2004-01-01

    To understand degradation of nuclear materials under irradiation, it is essential to know as much about each phenomenon observed from multi-scale points of view; they are micro-scale in atomic-level, macro-level in structural scale and intermediate level. In this study for application to meso-scale materials (100A ∼ 2μm), computer technology approaching from micro- and macro-scales was developed including modeling and computer application using computational science and technology method. And environmental condition of grid technology for multi-scale calculation was prepared. The software and MD (molecular dynamics) stencil for verifying the multi-scale calculation were improved and their movement was confirmed. (A. Hishinuma)

  6. The Adaptive Multi-scale Simulation Infrastructure

    Energy Technology Data Exchange (ETDEWEB)

    Tobin, William R. [Rensselaer Polytechnic Inst., Troy, NY (United States)

    2015-09-01

    The Adaptive Multi-scale Simulation Infrastructure (AMSI) is a set of libraries and tools developed to support the development, implementation, and execution of general multimodel simulations. Using a minimal set of simulation meta-data AMSI allows for minimally intrusive work to adapt existent single-scale simulations for use in multi-scale simulations. Support for dynamic runtime operations such as single- and multi-scale adaptive properties is a key focus of AMSI. Particular focus has been spent on the development on scale-sensitive load balancing operations to allow single-scale simulations incorporated into a multi-scale simulation using AMSI to use standard load-balancing operations without affecting the integrity of the overall multi-scale simulation.

  7. International Journal of Biological and Chemical Sciences ...

    African Journals Online (AJOL)

    International Journal of Biological and Chemical Sciences: Advanced Search. Journal Home > International Journal of Biological and Chemical Sciences: Advanced Search. Log in or Register to get access to full text downloads.

  8. Magnetospheric MultiScale (MMS) System Manager

    Science.gov (United States)

    Schiff, Conrad; Maher, Francis Alfred; Henely, Sean Philip; Rand, David

    2014-01-01

    The Magnetospheric MultiScale (MMS) mission is an ambitious NASA space science mission in which 4 spacecraft are flown in tight formation about a highly elliptical orbit. Each spacecraft has multiple instruments that measure particle and field compositions in the Earths magnetosphere. By controlling the members relative motion, MMS can distinguish temporal and spatial fluctuations in a way that a single spacecraft cannot.To achieve this control, 2 sets of four maneuvers, distributed evenly across the spacecraft must be performed approximately every 14 days. Performing a single maneuver on an individual spacecraft is usually labor intensive and the complexity becomes clearly increases with four. As a result, the MMS flight dynamics team turned to the System Manager to put the routine or error-prone under machine control freeing the analysts for activities that require human judgment.The System Manager is an expert system that is capable of handling operations activities associated with performing MMS maneuvers. As an expert system, it can work off a known schedule, launching jobs based on a one-time occurrence or on a set reoccurring schedule. It is also able to detect situational changes and use event-driven programming to change schedules, adapt activities, or call for help.

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    Home; Journals; Journal of Chemical Sciences; Volume 119; Issue 5. Controlling dynamics in diatomic systems ... Department of Chemistry, Panjab University, Chandigarh 160 014; Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500 032 ...

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    Aug 26, 2016 ... Home; Journals; Journal of Chemical Sciences. R Ramya. Articles written in Journal of Chemical Sciences. Volume 120 Issue 1 January 2008 pp 25-31. Analysis of polypyrrole-coated stainless steel electrodes - Estimation of specific capacitances and construction of equivalent circuits · R Ramya M V ...

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    Home; Journals; Journal of Chemical Sciences. M K Guleria. Articles written in Journal of Chemical Sciences. Volume 116 Issue 1 January 2004 pp 33-38 Full Papers. A study of partial molar volumes of citric acid and tartaric acid in water and binary aqueous mixtures of ethanol at various temperatures · M L Parmar R K ...

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    Home; Journals; Journal of Chemical Sciences. Ying Tang. Articles written in Journal of Chemical Sciences. Volume 125 Issue 2 March 2013 pp 313-320. Modified calcium oxide as stable solid base catalyst for Aldol condensation reaction · Ying Tang Jingfang Xu Xuefan Gu · More Details Abstract Fulltext PDF. A highly ...

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    Key Laboratory of Green Chemical Engineering and Technology of College of Heilongjiang Province, College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150040, People's Republic of China; College of Pharmaceutical Sciences, Heilongjiang University of Chinese ...

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    Home; Journals; Journal of Chemical Sciences; Volume 121; Issue 1. Issue front cover thumbnail. Volume 121, Issue 1. January 2009, pages 5-106. pp 5-5. Editor's Note % Instance of plagiarism in Journal of Chemical Sciences · S S Krishnamurthy · More Details Fulltext PDF. pp 7-21 Perspective Article. The role of specific ...

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    Home; Journals; Journal of Chemical Sciences. Pakkirisamy Thilagar. Articles written in Journal of Chemical Sciences. Volume 118 Issue 6 November 2006 pp 455-462. Stannoxanes and phosphonates: New approaches in organometallic and transition metal assemblies · Vadapalli Chandrasekhar Kandasamy Gopal ...

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    Home; Journals; Journal of Chemical Sciences. RAJU BATHINI. Articles written in Journal of Chemical Sciences. Volume 128 Issue 7 July 2016 pp 1163-1173 Regular Article. Molecular docking, MM/GBSA and 3D-QSAR studies on EGFR inhibitors · RAJU BATHINI SREE KANTH SIVAN SABIHA FATIMA VIJJULATHA ...

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    Home; Journals; Journal of Chemical Sciences. S P Senthilkumar. Articles written in Journal of Chemical Sciences. Volume 113 Issue 3 June 2001 pp 191-196 Organic. A convenient procedure for the synthesis of allyl and benzyl ethers from alcohols and phenols · H Surya Prakash Rao S P Senthilkumar · More Details ...

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    Home; Journals; Journal of Chemical Sciences. Heidar Raissi. Articles written in Journal of Chemical Sciences. Volume 124 Issue 3 May 2012 pp 731-739. Theoretical study on β-aminoacroleine; Density functional theory, atoms in molecules theory and natural bond orbitals studies · Heidar Raissi Mehdi Yoosefian Effat ...

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    Home; Journals; Journal of Chemical Sciences. Biman Jana. Articles written in Journal of Chemical Sciences. Volume 119 Issue 5 September 2007 pp 343-350. Orientational dynamics and energy landscape features of thermotropic liquid crystals: An analogy with supercooled liquids · Biman Jana Biman Bagchi.

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    Home; Journals; Journal of Chemical Sciences. K Vasantham. Articles written in Journal of Chemical Sciences. Volume 123 Issue 4 July 2011 pp 411-420. Nitroketene dithioacetal chemistry: Synthesis of coumarins incorporating nitrothiophene moiety · H Surya Prakash Rao K Vasantham · More Details Abstract Fulltext PDF.

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    Home; Journals; Journal of Chemical Sciences. Shallu. Articles written in Journal of Chemical Sciences. Volume 126 Issue 6 November 2014 pp 1869-1874 Regular Articles. First total synthesis of a guanidine alkaloid Nitensidine D using immobilized ionic liquid, microwaves and formamidinesulfinic acid · Shallu M L ...

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    Home; Journals; Journal of Chemical Sciences. Gameel A Baghaffar. Articles written in Journal of Chemical Sciences. Volume 121 Issue 6 November 2009 pp 983-987. Multifunctional switches based on bis-imidazole derivative · Abdullah M A Asiri Gameel A Baghaffar Khadija O Badahdah Abdullah G M Al-Sehemi Salman ...

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    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 4. Issue front cover thumbnail. Volume 125, Issue 4. July 2013, pages 705-958. pp 705-705. Team Change at the Journal of Chemical Sciences · R Ramaswamy · More Details Fulltext PDF. pp 707-714. NO2-induced synthesis of nitrato-iron(III) porphyrin ...

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    Home; Journals; Journal of Chemical Sciences. H Karacali. Articles written in Journal of Chemical Sciences. Volume 117 Issue 6 November 2005 pp 677-683. Modified Pippard relationship describing the Raman frequency shifts of the rotatory lattice mode of ammonia solid II in the vicinity of its melting point · H Karacali H ...

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    Home; Journals; Journal of Chemical Sciences. KARISHMA DEVI BORAH. Articles written in Journal of Chemical Sciences. Volume 129 Issue 4 April 2017 pp 449-455 Regular Article. Magnesium Trimethoxyphenylporphyrin Chain Controls Energy Dissipation in the presence of Cholesterol · KARISHMA DEVI BORAH N ...

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    Home; Journals; Journal of Chemical Sciences. N Lingaiah. Articles written in Journal of Chemical Sciences. Volume 126 Issue 2 March 2014 pp 467-472. Role of vanadium in Keggin heteropoly molybdate supported on titania catalysts for oxidation reactions · A Srivani K T Venkateswara Rao P S Sai Prasad N Lingaiah.

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    Home; Journals; Journal of Chemical Sciences. S Jothilingam. Articles written in Journal of Chemical Sciences. Volume 117 Issue 1 January 2005 pp 27-32 Full Papers. Studies on NaI/DMSO induced retro-Michael addition (RMA) reactions on some 1,5-dicarbonyl compounds · H Surya Prakash Rao S Jothilingam.

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    Home; Journals; Journal of Chemical Sciences. Sayed Alam. Articles written in Journal of Chemical Sciences. Volume 116 Issue 1 January 2004 pp 29-32 Full Papers. Synthesis and studies of antibacterial activity of pongaglabol · Sayed Alam Zakaria Sarkar Azizul Islam · More Details Abstract Fulltext PDF. Pongaglabol ...

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    Home; Journals; Journal of Chemical Sciences. Santosh J Gharpure. Articles written in Journal of Chemical Sciences. Volume 123 Issue 6 November 2011 pp 943-949. Stereoselective synthesis of 2,3-disubstituted dihydrobenzofuran using alkyne Prins type cyclization to vinylogous carbonates · Santosh J Gharpure V ...

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    Home; Journals; Journal of Chemical Sciences. Hao-Hao Hui. Articles written in Journal of Chemical Sciences. Volume 120 Issue 3 May 2008 pp 347-351. Microwave-assisted efficient oxidation of internal alkynes to 1,2-diaryldiketones with DMSO/I2 · Min Chen Qin Zhao De-Bing She Ming-Yu Yang Hao-Hao Hui ...

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    Home; Journals; Journal of Chemical Sciences. SHARMISTHA DHATT. Articles written in Journal of Chemical Sciences. Volume 129 Issue 12 December 2017 pp 1921-1928 REGULAR ARTICLE. Indicators for suicide substrate inactivation: A kinetic investigation · SHARMISTHA DHATT · More Details Abstract Fulltext PDF.

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    Home; Journals; Journal of Chemical Sciences. Min Xu. Articles written in Journal of Chemical Sciences. Volume 126 Issue 6 November 2014 pp 1623-1627 Rapid Communications. Synthesis and properties of a dual responsive hydrogel by inverse microemulsion polymerization · Tao Wan Min Xu Liyi Chen Daqing Wu ...

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    Home; Journals; Journal of Chemical Sciences. Vasant R Choudhary. Articles written in Journal of Chemical Sciences. Volume 115 Issue 4 August 2003 pp 281-286 Physical and Theoretical. Temperature-programmed desorption of water and ammonia on sulphated zirconia catalysts for measuring their strong acidity and ...

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    Home; Journals; Journal of Chemical Sciences. BISWAJIT CHOWDHURY. Articles written in Journal of Chemical Sciences. Volume 122 Issue 6 November 2010 pp 857-865 Full Papers. Relaxation of the excited -(2-hydroxy benzylidene) aniline molecule: An ab initio and TD DFT study · Biswajit Chowdhury Rina De ...

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    Home; Journals; Journal of Chemical Sciences. P S Sai Prasad. Articles written in Journal of Chemical Sciences. Volume 126 Issue 2 March 2014 pp 467-472. Role of vanadium in Keggin heteropoly molybdate supported on titania catalysts for oxidation reactions · A Srivani K T Venkateswara Rao P S Sai Prasad N ...

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    Home; Journals; Journal of Chemical Sciences. Sujit Roy. Articles written in Journal of Chemical Sciences. Volume 114 Issue 4 August 2002 pp 277-283. Transition metal catalysed Grignard-like allylic activation across tetragonal tin(II) oxide · Pradipta Sinha Moloy Banerjee Abhijit Kundu Sujit Roy · More Details Abstract ...

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    Home; Journals; Journal of Chemical Sciences. SRABANI TARAPHDER. Articles written in Journal of Chemical Sciences. Volume 119 Issue 5 September 2007 pp 545-552. Effect of electrostatic interactions on the formation of proton transfer pathways in human carbonic anhydrase II · Arijit Roy Srabani Taraphder.

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    Home; Journals; Journal of Chemical Sciences. Manoj Kumar. Articles written in Journal of Chemical Sciences. Volume 114 Issue 6 December 2002 pp 659-673. Maximization of yield of C-13 isotope by multiphoton dissociation of Freon-22 using high average power TEA CO2 laser · Manoj Kumar Anant Deshpande ...

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    Home; Journals; Journal of Chemical Sciences. Rajarshi Ghosh. Articles written in Journal of Chemical Sciences. Volume 125 Issue 4 July 2013 pp 723-730. Synthesis, molecular and crystalline architectures, and properties of a mononuclear complex [Co (benzidine)2(NCS)2(OH2)2] · Subhasish Kundu Subhasis Roy ...

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    Home; Journals; Journal of Chemical Sciences. IBRAHIM KANI. Articles written in Journal of Chemical Sciences. Volume 128 Issue 4 April 2016 pp 523-536 Regular Articles. Mn(II) complexes with bipyridine, phenanthroline and benzoic acid: Biological and catalase-like activity · Ibrahim Kani Özlem Atlier Kiymet Güven.

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    Home; Journals; Journal of Chemical Sciences. P Yella Reddy. Articles written in Journal of Chemical Sciences. Volume 120 Issue 5 September 2008 pp 455-462. Functionalized zinc porphyrin as light harvester in dye sensitized solar cells · L Giribabu Ch Vijay Kumar M Raghavender K Somaiah P Yella Reddy P ...

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    Home; Journals; Journal of Chemical Sciences. Kishalay Bhar. Articles written in Journal of Chemical Sciences. Volume 125 Issue 4 July 2013 pp 715-721. Syntheses, molecular and crystalline architectures, and luminescence behaviour of terephthalate bridged heptacoordinated dinuclear lead(II) complexes containing a ...

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    Home; Journals; Journal of Chemical Sciences. S Ramakrishnan. Articles written in Journal of Chemical Sciences. Volume 117 Issue 2 March 2005 pp 179-186. Mixed-ligand copper(II) complexes of dipicolylamine and 1,10-phenanthrolines: The role of diimines in the interaction of the complexes with DNA.

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    Home; Journals; Journal of Chemical Sciences. Pratim Kumar Chattaraj. Articles written in Journal of Chemical Sciences. Volume 117 Issue 5 September 2005 pp 541-548. A philicity based analysis of adsorption of small molecules in zeolites · Angeles Cáun Marcelo Galván Pratim Kumar Chattaraj · More Details Abstract ...

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    Home; Journals; Journal of Chemical Sciences. Mei Luo. Articles written in Journal of Chemical Sciences. Volume 127 Issue 1 January 2015 pp 163-166 Regular Articles. Efficient one-pot synthesis of 2-oxazolines from benzoylacetonitrile and -aminoalcohols mediated by ZnCl2 · Mei Luo Jing Cheng Zhang Hao Yin.

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    Home; Journals; Journal of Chemical Sciences. D K Lee. Articles written in Journal of Chemical Sciences. Volume 114 Issue 6 December 2002 pp 533-538. Photoinduced electron transfer of chlorophyll in lipid bilayer system · D K Lee K W Seo Y S Kang · More Details Abstract Fulltext PDF. Photoinduced electron transfer ...

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    Home; Journals; Journal of Chemical Sciences. Seema Kothari. Articles written in Journal of Chemical Sciences. Volume 113 Issue 1 February 2001 pp 43-54 Organic. Kinetics and mechanism of the oxidation of some diols by benzyltrimethylammonium tribromide · Garima Goswami Seema Kothari Kalyan K Banerji.

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    Home; Journals; Journal of Chemical Sciences. K Pitchumani. Articles written in Journal of Chemical Sciences. Volume 115 Issue 2 April 2003 pp 113-121 Organic. Regioselective nitration of aromatic substrates in zeolite cages · T Esakkidurai M Kumarraja K Pitchumani · More Details Abstract Fulltext PDF. Phenol is ...

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    Home; Journals; Journal of Chemical Sciences. Cédric Charrier. Articles written in Journal of Chemical Sciences. Volume 121 Issue 4 July 2009 pp 471-479. Biological activities of substituted trichostatic acid derivatives · Cédric Charrier Joëlle Roche Jean-Pierre Gesson Philippe Bertrand · More Details Abstract Fulltext ...

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    Home; Journals; Journal of Chemical Sciences. Vilas N Mahire. Articles written in Journal of Chemical Sciences. Volume 128 Issue 4 April 2016 pp 671-679 Regular Articles. Silane@TiO2 nanoparticles-driven expeditious synthesis of biologically active benzo[4,5]imidazo[1,2-a]chromeno[4,3-d]pyrimidin-6-one scaffolds: A ...

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    Home; Journals; Journal of Chemical Sciences. Yuanming Zhang. Articles written in Journal of Chemical Sciences. Volume 118 Issue 3 May 2006 pp 281-285. Temperature effects on surface activity and application in oxidation of toluene derivatives of CTAB-SDS with KMnO4 · Yu Tang Biying Du Jun Yang Yuanming ...

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    Home; Journals; Journal of Chemical Sciences. UDAYAKUMAR D. Articles written in Journal of Chemical Sciences. Volume 128 Issue 9 September 2016 pp 1423-1433 Regular Article. D-A conjugated polymers containing substituted thiophene, 1,3,4-oxadiazole and non-conjugation linkers: Synthesis and study of optical ...

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    Home; Journals; Journal of Chemical Sciences. K Anbalagan. Articles written in Journal of Chemical Sciences. Volume 116 Issue 2 March 2004 pp 119-127. Adsorption dynamics and equilibrium studies of Zn (II) onto chitosan · G Karthikeyan K Anbalagan N Muthulakshmi Andal · More Details Abstract Fulltext PDF.

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    Home; Journals; Journal of Chemical Sciences. HARI JI SINGH. Articles written in Journal of Chemical Sciences. Volume 123 Issue 5 September 2011 pp 733-741. Computational study on decomposition kinetics of CH3CFClO radical · Hari Ji Singh Bhupesh Kumar Mishra · More Details Abstract Fulltext PDF. The present ...

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    Home; Journals; Journal of Chemical Sciences. K N Thimmaiah. Articles written in Journal of Chemical Sciences. Volume 112 Issue 1 February 2000 pp 51-61 Physical and Theoretical. Hydrophobic interactions of phenoxazine modulators with bovine serum albumin · H N Kalpana B C Channu Chhabil Dass P J Houghton ...

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    Home; Journals; Journal of Chemical Sciences. S Esthar. Articles written in Journal of Chemical Sciences. Volume 116 Issue 4 June 2004 pp 209-213 Full Papers. A new Mannich base and its transition metal (II) complexes - Synthesis, structural characterization and electrochemical study · N Raman S Esthar C Thangaraja.

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    Home; Journals; Journal of Chemical Sciences. Chen Chai. Articles written in Journal of Chemical Sciences. Volume 126 Issue 3 May 2014 pp 813-820 Regular Articles. First total synthesis of Boehmenan · Yamu Xia Xiaoli Dai Haixin Liu Chen Chai · More Details Abstract Fulltext PDF. The first total synthesis of dilignan ...

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    Home; Journals; Journal of Chemical Sciences. Cheng-Li Yao. Articles written in Journal of Chemical Sciences. Volume 121 Issue 1 January 2009 pp 89-93 Full Papers. Sucrose/bovine serum albumin mediated biomimetic crystallization of calcium carbonate · Cheng-Li Yao Wang-Hua Xu Ai-Min Ding Jin-Mao Zhu.

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    Home; Journals; Journal of Chemical Sciences. DIPU SUTRADHAR. Articles written in Journal of Chemical Sciences. Volume 128 Issue 9 September 2016 pp 1377-1384 Regular Article. Two new hexacoordinated coordination polymers of cadmium(II) containing bridging units only: Syntheses, structures and molecular ...

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    Home; Journals; Journal of Chemical Sciences. SREEDEVI UPADHYAYULA. Articles written in Journal of Chemical Sciences. Volume 121 Issue 2 March 2009 pp 199-207 Full Papers. Alkylation of toluene with isopropyl alcohol over SAPO-5 catalyst · Sreedevi Upadhyayula · More Details Abstract Fulltext PDF.

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    ... Physics · Proceedings – Mathematical Sciences · Resonance – Journal of Science ... Home; Journals; Journal of Chemical Sciences; Special Issues ... 2nd International Symposium on Materials Chemistry (ISMC-2008) ... New Directions of Research in Molecules and Materials ... Theoretical Models for Molecular Structure.

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    ... XIONG1 WEIHUA ZHU1 HEMING XIAO1. Institute for Computation in Molecular and Materials Science and Department of Chemistry, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China; School of Materials Science and Engineering, Nanjing Institute of Technology, ...

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    International Nuclear Information System (INIS)

    Valot, C.; Bertolus, M.; Masson, R.; Malerba, L.; Rachid, J.; Besmann, T.; Phillpot, S.; Stan, M.

    2015-01-01

    This chapter aims at discussing the objectives, implementation and integration of multi-scale modelling approaches applied to nuclear fuel materials. We will first show why the multi-scale modelling approach is required, due to the nature of the materials and by the phenomena involved under irradiation. We will then present the multiple facets of multi-scale modelling approach, while giving some recommendations with regard to its application. We will also show that multi-scale modelling must be coupled with appropriate multi-scale experiments and characterisation. Finally, we will demonstrate how multi-scale modelling can contribute to solving technology issues. (authors)

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    The Chemical Sciences Division (CSD) is one of twelve research Divisions of the Lawrence Berkeley Laboratory, a Department of Energy National Laboratory. The CSD is composed of individual groups and research programs that are organized into five scientific areas: Chemical Physics, Inorganic/Organometallic Chemistry, Actinide Chemistry, Atomic Physics, and Physical Chemistry. This report describes progress by the CSD for 1992. Also included are remarks by the Division Director, a description of work for others (United States Office of Naval Research), and appendices of the Division personnel and an index of investigators. Research reports are grouped as Fundamental Interactions (Photochemical and Radiation Sciences, Chemical Physics, Atomic Physics) or Processes and Techniques (Chemical Energy, Heavy-Element Chemistry, and Chemical Engineering Sciences)

  3. Multi-scale Regions from Edge Fragments

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    Kazmi, Wajahat; Andersen, Hans Jørgen

    2014-01-01

    In this article we introduce a novel method for detecting multi-scale salient regions around edges using a graph based image compression algorithm. Images are recursively decomposed into triangles arranged into a binary tree using linear interpolation. The entropy of any local region of the image......), their performance is comparable to SIFT (Lowe, 2004).We also show that when they are used together with MSERs (Matas et al., 2002), the performance of MSERs is boosted....

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    Home; Journals; Journal of Chemical Sciences; Volume 124; Issue 2. Formation of fractals by the self-assembly of interpolymer adducts of polymethacrylic ... ordered fractal patterns in films on glass surface on drying at ambient temperature.

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    Home; Journals; Journal of Chemical Sciences; Volume 115; Issue 5-6 ... Calculated interface surface areas for the binding of polyphenols with ... A fractal structure is observed on account of two-dimensional aggregation of collagen induced ...

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    Home; Journals; Journal of Chemical Sciences; Volume 121; Issue 5 ... self-affine fractals: Comparative study of statistically corrugated and isotropic roughness ... Theory of coherent molecule to surface electron injection: An analytical model.

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    Home; Journals; Journal of Chemical Sciences; Volume 124; Issue 6 ... considerable cytotoxicity while the ligands were non-toxic on the tested cell lines. ... 500 607, India; Advanced Materials and Industrial Chemistry Group, School of Applied ...

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    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 5 ... and isoxazolines; ionic liquid; 1,3-amino alcohol; aldehyde/ketone synthesis. ... Organic Chemistry Laboratory, Sikkim Government College, Gangtok 737 102, India ...

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    Home; Journals; Journal of Chemical Sciences; Volume 113; Issue 3 ... reaction with methyl vinyl ketone (MVK) and S-proline in the absence of solvents. ... Department of Organic Chemistry, University of Madras, Guindy Campus, Chennai 600 ...

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    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 5 ... achieved by threecomponent condensation of corresponding ketones and aldehydes, ... Laboratory of Organic Chemistry Research, Department of Organic Chemistry, ...

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    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 8 .... containing multiple aromatic groups: High efficient extractants for organic dyes .... of a Tungsten-Germylyne Complex with , -Unsaturated Ketones: A DFT Study.

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    Laser flash photolysis studies were carried out on two types of silver nanoparticles prepared by ... Type II silver nanoparticles showed a 390 nm surface plasmon band with a shoulder at 550 nm. ... Journal of Chemical Sciences | News.

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    SN2-type ring opening of substituted--tosylaziridines with zinc (II) halides: Control of racemization by ... The reaction proceeds via an SN2-type pathway and the partial racemization of the starting ... Journal of Chemical Sciences | News.

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    2. Jiangsu Key Laboratory for Chemistry of Low-dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, P R China; Department of Chemistry, Science College, Yanbian University, ...

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    Home; Journals; Journal of Chemical Sciences; Volume 113; Issue 3 .... Excess molar volumes and viscosities of binary mixtures of 1,2-diethoxyethane with chloroalkanes ... IR-UV double resonance spectroscopy in jet and ab initio calculation.

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    Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 6. Metal free synthesis of functionalized 1-aryl isoquinolines via iodine mediated oxidative dehydrogenation and ring opening of lactam in isoindoloisoquinolinones. KAMSALI MURALI MOHAN ACHARI MUTHUPANDI KARTHICK CHINNASAMY RAMARAJ ...

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    1 V Ferretti2. Department of Chemistry and Centre of Advanced Studies in Chemistry, Panjab University, Chandigarh 160 014, India; Center for Structural Diffractometry and Department of Chemical and Pharmaceutical Sciences, University of ...

  3. Journal of Chemical Sciences | Indian Academy of Sciences

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    Solvent effect in aqueous media was treated using the integral equation formalism of the ... Reaction rate constants in aqueous media were generally found to be larger than those in gas phase. ... Journal of Chemical Sciences | News.

  4. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... analogue has been carried out in aprotic media using wax-impregnated carbon paste electrodes. ... in the presence of tetrabutyl ammonium perchlorate is found to be stable only in aprotic media. ... Journal of Chemical Sciences | News.

  5. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 6 ... Nitrogen rich compounds; high energy materials; density functional theory. ... India; School of Chemistry, University of Hyderabad, Hyderabad, Telengana 500 046, India ...

  6. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 3 ... F/cm2 for the high-frequency semicircle, while for the second semicircle the interface ... School of Urban Rail Transportation, Soochow University, Suzhou 215006, China ...

  7. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 1. Anthraquinone-based demultiplexer and other multiple operations at the molecular level ... to show pH-dependent multiple coordinationmodes towards differentmetal ions ...

  8. 7. Eurasia Conference on Chemical Sciences (abstracts)

    International Nuclear Information System (INIS)

    Atta-ur-Rahman; Choudhary, M.I.

    2002-01-01

    The 7th Eurasia Conference on Chemical sciences (EuAs/sub 2/S-7) was held from 8-12 March, 2002 at Karachi, Pakistan. Scientists from thirty different countries had participated in this conference. Several topics from chemical world were highlighted in this conference including use of radioisotopes in different fields and specially environment which have been included here. (A.B)

  9. Board on chemical sciences and technology

    International Nuclear Information System (INIS)

    1991-01-01

    The Board on Chemical Sciences and Technology organizes and provides direction for standing and ad hoc committees charged with addressing specific issues relevant to the continued health of the chemical sciences and technology community. Studies currently under the oversight of the BCST include a major survey of chemical engineering, an examination of the problems of biohazards in the laboratory, and an analysis of the roots and magnitude of the problem of obsolescent facilities for research and teaching in departments in the chemical sciences and engineering. The Board continues to respond to specific agency requests for program assessments and advice. BCST members are designated to serve as liaison with major federal agencies or departments that support research in order to help identify ways for the board to assist the these organizations. The BCST also maintains close contact with professional societies and nongovernmental organizations that share the Board's concern for the health of chemical sciences and technology. Individual Board members are assigned responsibility for liaison with the American Chemical Society, the American Institute of Chemical Engineers, the American Society of Biological Chemists, the Council for Chemical Research, the Chemistry and Biochemistry Sections of the National Academy of Sciences (NAS), and the National Academy of Engineering (NAE). In the past few years, the Board has served as a focus and a forum for a variety of issues that relate specifically to the health of chemistry. A sampling of these concerns include: industry-university cooperation; basic research funding in DOD, DOE, NIH, and NSF; basic research in the chemistry of life processes; basic research in biochemical engineering; basic research in the science and technology of new materials; and undergraduate education in chemistry and chemical engineering

  10. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Area of Analytical Chemistry, Faculty of Experimental Sciences, University of Huelva, Agrifood Campus of International Excellence, ceiA3. Avd. Tres de Marzo S/N, 21007 Huelva, Spain; Department of Inorganic and Analytical Chemistry, Faculty of Chemical and Pharmaceutical Sciences, University of Chile, P.O. Box 233, ...

  11. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. PRANJAL SAIKIA1 ABU T MIAH1 PARTHA P DAS2. Department of Applied Sciences (Chemical Science Division), GUIST, Gauhati University, Guwahati 781 014, Assam, India; Department of Physics, NIT Karnataka, Surathkal, Mangalore 575 025, Karnataka, India ...

  12. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Kathmandu, Nepal; Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bengaluru 560012, India. Dates. Manuscript received: 9 October 2014; Manuscript revised: 31 January 2015; Accepted: 3 February 2015. Supplementary Material. supp7.doc. Journal of Chemical Sciences. Current Issue : Vol.

  13. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Department of Chemistry and Chemical Engineering, Hefei Normal University, Hefei 230061, China; Food and Drug Department, Qingyuan Polytechnic, Qingyuan 511510, P. R. China; Department of City Science, The City Vocational College of Jiangsu, Nanjing 210017, China; Department of Science and Technology, ...

  14. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 10 ... using the 6-31G(d,p) basis set reveal a qualitative trend in the relative affinity of ... Department of Chemistry, Indian Institute of Science Education and Research Mohali, ...

  15. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 5. Correlation between carbon-carbon bond length and the ease of retro Diels-Alder reaction. Sambasivarao Kotha Shaibal Banerjee Mobin Shaikh. Special issue on Chemical Crystallography Volume 126 Issue 5 September 2014 pp 1369-1371 ...

  16. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Hong Wang1 Bin Lu2 Jingxiang Zhao2 Qinghai Cai2. School of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, P. R. China; School of Chemistry and Chemical Engineering, Harbin Normal University, No. 1 Shida Road Limin development Zone, ...

  17. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    College of Chemical Engineering, Lanzhou University of Arts and Science, Lanzhou, Gansu 730010, People's Republic of China; Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou, Gansu 730070, People's Republic of China ...

  18. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Isomers of types [2.2.0.0], [3.0.1.0], [3.1.0.0], and [4.0.0.0] are destabilized due to the absence of methine bridge, which results in angle strain for tetrapyrroles. Isomers having ... G Narahari Sastry1. Molecular Modelling Group, Organic Chemical Sciences, Indian Institute of Chemical Technology, Hyderabad 500 007 India ...

  19. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Journals; Journal of Chemical Sciences; Volume 117; Issue 1. Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift. M Elango R Parthasarathi G Karthik Narayanan A Md Sabeelullah U Sarkar N S Venkatasubramaniyan V Subramanian P K Chattaraj. Full Papers Volume ...

  20. Multi-scale Modelling of Segmentation

    DEFF Research Database (Denmark)

    Hartmann, Martin; Lartillot, Olivier; Toiviainen, Petri

    2016-01-01

    pieces. In a second experiment on non-real-time segmentation, musicians indicated boundaries and their strength for six examples. Kernel density estimation was used to develop multi-scale segmentation models. Contrary to previous research, no relationship was found between boundary strength and boundary......While listening to music, people often unwittingly break down musical pieces into constituent chunks such as verses and choruses. Music segmentation studies have suggested that some consensus regarding boundary perception exists, despite individual differences. However, neither the effects...

  1. Multi-scale biomedical systems: measurement challenges

    International Nuclear Information System (INIS)

    Summers, R

    2016-01-01

    Multi-scale biomedical systems are those that represent interactions in materials, sensors, and systems from a holistic perspective. It is possible to view such multi-scale activity using measurement of spatial scale or time scale, though in this paper only the former is considered. The biomedical application paradigm comprises interactions that range from quantum biological phenomena at scales of 10-12 for one individual to epidemiological studies of disease spread in populations that in a pandemic lead to measurement at a scale of 10+7. It is clear that there are measurement challenges at either end of this spatial scale, but those challenges that relate to the use of new technologies that deal with big data and health service delivery at the point of care are also considered. The measurement challenges lead to the use, in many cases, of model-based measurement and the adoption of virtual engineering. It is these measurement challenges that will be uncovered in this paper. (paper)

  2. Multi-Scale Validation of a Nanodiamond Drug Delivery System and Multi-Scale Engineering Education

    Science.gov (United States)

    Schwalbe, Michelle Kristin

    2010-01-01

    This dissertation has two primary concerns: (i) evaluating the uncertainty and prediction capabilities of a nanodiamond drug delivery model using Bayesian calibration and bias correction, and (ii) determining conceptual difficulties of multi-scale analysis from an engineering education perspective. A Bayesian uncertainty quantification scheme…

  3. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 5. A Reactive Intermediate, [Ni5(C6H4N3)6(CO)4], in the Formation of Nonameric Clusters of Nickel, [Ni9(C6H4N3)12(CO)6] and [Ni9(C6H4N3)12(CO)6].2(C3H7NO). Subhradeep Mistry Srinivasan Natarajan. Special issue on Chemical Crystallography ...

  4. MUSIC: MUlti-Scale Initial Conditions

    Science.gov (United States)

    Hahn, Oliver; Abel, Tom

    2013-11-01

    MUSIC generates multi-scale initial conditions with multiple levels of refinements for cosmological ‘zoom-in’ simulations. The code uses an adaptive convolution of Gaussian white noise with a real-space transfer function kernel together with an adaptive multi-grid Poisson solver to generate displacements and velocities following first- (1LPT) or second-order Lagrangian perturbation theory (2LPT). MUSIC achieves rms relative errors of the order of 10-4 for displacements and velocities in the refinement region and thus improves in terms of errors by about two orders of magnitude over previous approaches. In addition, errors are localized at coarse-fine boundaries and do not suffer from Fourier space-induced interference ringing.

  5. Multi-scale modeling of composites

    DEFF Research Database (Denmark)

    Azizi, Reza

    A general method to obtain the homogenized response of metal-matrix composites is developed. It is assumed that the microscopic scale is sufficiently small compared to the macroscopic scale such that the macro response does not affect the micromechanical model. Therefore, the microscopic scale......-Mandel’s energy principle is used to find macroscopic operators based on micro-mechanical analyses using the finite element method under generalized plane strain condition. A phenomenologically macroscopic model for metal matrix composites is developed based on constitutive operators describing the elastic...... to plastic deformation. The macroscopic operators found, can be used to model metal matrix composites on the macroscopic scale using a hierarchical multi-scale approach. Finally, decohesion under tension and shear loading is studied using a cohesive law for the interface between matrix and fiber....

  6. Biointerface dynamics--Multi scale modeling considerations.

    Science.gov (United States)

    Pajic-Lijakovic, Ivana; Levic, Steva; Nedovic, Viktor; Bugarski, Branko

    2015-08-01

    Irreversible nature of matrix structural changes around the immobilized cell aggregates caused by cell expansion is considered within the Ca-alginate microbeads. It is related to various effects: (1) cell-bulk surface effects (cell-polymer mechanical interactions) and cell surface-polymer surface effects (cell-polymer electrostatic interactions) at the bio-interface, (2) polymer-bulk volume effects (polymer-polymer mechanical and electrostatic interactions) within the perturbed boundary layers around the cell aggregates, (3) cumulative surface and volume effects within the parts of the microbead, and (4) macroscopic effects within the microbead as a whole based on multi scale modeling approaches. All modeling levels are discussed at two time scales i.e. long time scale (cell growth time) and short time scale (cell rearrangement time). Matrix structural changes results in the resistance stress generation which have the feedback impact on: (1) single and collective cell migrations, (2) cell deformation and orientation, (3) decrease of cell-to-cell separation distances, and (4) cell growth. Herein, an attempt is made to discuss and connect various multi scale modeling approaches on a range of time and space scales which have been proposed in the literature in order to shed further light to this complex course-consequence phenomenon which induces the anomalous nature of energy dissipation during the structural changes of cell aggregates and matrix quantified by the damping coefficients (the orders of the fractional derivatives). Deeper insight into the matrix partial disintegration within the boundary layers is useful for understanding and minimizing the polymer matrix resistance stress generation within the interface and on that base optimizing cell growth. Copyright © 2015 Elsevier B.V. All rights reserved.

  7. Materials and Chemical Sciences Division annual report, 1987

    Energy Technology Data Exchange (ETDEWEB)

    1988-07-01

    Research programs from Lawrence Berkeley Laboratory in materials science, chemical science, nuclear science, fossil energy, energy storage, health and environmental sciences, program development funds, and work for others is briefly described. (CBS)

  8. Materials and Chemical Sciences Division annual report, 1987

    International Nuclear Information System (INIS)

    1988-07-01

    Research programs from Lawrence Berkeley Laboratory in materials science, chemical science, nuclear science, fossil energy, energy storage, health and environmental sciences, program development funds, and work for others is briefly described

  9. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Refresher Courses · Symposia · Live Streaming. Home; Journals; Journal of Chemical Sciences; Volume 112; Issue 2. An indigenous cluster beam apparatus with a reflectron time-of-flight mass spectrometer. G Raina G U Kulkarni R T Yadav V S Ramamurthy C N R Rao. Physical and Theoretical Volume 112 Issue 2 April ...

  10. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 6. Triflic Anhydride-Mediated Beckmann Rearrangement Reaction of Β-Oximyl Amides: Access to 5-Iminooxazolines. MANGFEI YU QIAN ZHANG JIA WANG PENG HUANG PENGFEI YAN RUI ZHANG DEWEN DONG. Regular Article Volume 128 Issue 6 ...

  11. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Refresher Courses · Symposia · Live Streaming. Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 11. Bovine Serum Albumin Metal Complexes for Mimic of SOD. GUIFANG YAN YUFENG HE GANG LI YUBING XIONG PENGFEI SONG RONG-MIN WANG. Regular Article Volume 128 Issue 11 November ...

  12. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 122; Issue 6. Synthesis and aggregation study of optically active tetra--[()-2-octanyloxy]-substituted copper and nickel phthalocyanines. Fang-Di Cong Gui Gao Jian-Xin Li Guo-Qing Huang Zhen Wei Feng-Yang Yu Xi-Guang Du Ke-Zhi Xing. Full Papers Volume ...

  13. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Refresher Courses · Symposia · Live Streaming. Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 6. Amidinate Ligands in Zinc coordination sphere: Synthesis and structural diversity. SRINIVAS ANGA INDRANI BANERJEE TARUN K PANDA. Regular Article Volume 128 Issue 6 June 2016 pp 867-873 ...

  14. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 11. Spatial inhomogeneity in spectra and exciton dynamics in porphyrin micro-rods and micro-brushes: Confocal microscopy. SHYAMTANU CHATTORAJ KANKAN BHATTACHARYYA. Regular Article Volume 128 Issue 11 November 2016 pp 1717-1724 ...

  15. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 6. Reactivity of allenylphosphonates and allenylphosphine oxides toward 9-chloroacridines and acridone- A facile route to new -substituted acridones. A Leela Siva Kumari Venu Srinivas K C Kumara Swamy. Regular Articles Volume 125 Issue 6 ...

  16. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 11. Nano MgBi₂O₄: A Novel Green Catalyst for the One-step Cascade Condensation of ... times, mild eco-friendly conditions and excellent yields to prepare a novel class of ...

  17. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 124; Issue 5 .... synthesis of pyranopyrazoles by a Brønsted-acidic ionic liquid as a green and reusable catalyst ... In this research, we have developed a clean and environmentally friendly .... acid modified MCM-41 catalyst and its catalytic activity towards acetylation of ...

  18. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 8. Three coordination compounds based on benzene tetracarboxylate ligand: syntheses, structures, thermal behaviors and luminescence properties. YUNLONG WU CHANGKUN XIA JUN QIAN JIMIN XIE. REGULAR ARTICLE Volume 129 Issue 8 August ...

  19. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Annual Meetings · Mid Year Meetings · Discussion Meetings · Public Lectures · Lecture Workshops · Refresher Courses · Symposia · Live Streaming. Home; Journals; Journal of Chemical Sciences; Volume 118; Issue 3. Volume 118, Issue 3. May 2006, pages 223-285. pp 223-235. Factors influencing ring closure through ...

  20. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 122; Issue 1 ... potential for immobilization and disposal of high level nuclear waste, was developed. ... on the fission product substituted NZP sintered at 1000°C, in pure de-ionized water ...

  1. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Biological studies were preformed in vitro against four bacterial strains which have shown better activities and potential as antibacterial agents. Author Affiliations. Rosenani A Haque1 M A Salam1. The School of Chemical Sciences, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia. Dates. Manuscript received: 15 ...

  2. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 119; Issue 3. Issue front cover thumbnail. Volume 119, Issue 3. May 2007, pages 219-274. pp 219-230. Engineering macrocyclic figure-eight motif · V Haridas Harinder Singh Yogesh K Sharma Kashmiri Lal · More Details Abstract Fulltext PDF. The design and ...

  3. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Catalytic application of two novel sandwich-type polyoxometalates in synthesis of 14-substituted-14-dibenzo[, ]xanthenes ... Two sandwich-type polyoxometalates K12[As2W18Cu3O68]·30H2O and ... Journal of Chemical Sciences | News.

  4. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 121; Issue 5. Imaging hydrogen oxidation activity of catalyst-coated perfluoro sulfonic acid-polymer electrolyte membranes using Scanning Electrochemical Microscopy. Meera Parthasarathy Vijayamohanan K Pillai. Volume 121 Issue 5 September 2009 pp 719-725 ...

  5. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 121; Issue 2. H2O2-HBr: A metal-free and organic solvent-free reagent system for the synthesis of arylaldehydes from methylarenes. Mohammad Ghaffarzadeh Mohammad Bolourtchian Kourosh Tabar-Heydar Iman Daryaei Farshid Mohsenzadeh. Full Papers Volume ...

  6. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 124; Issue 1. Vibrational excitation resulting from electron capture in LUMO of F2 and HCl - A treatment using the time-dependent wave packet approach. Bhavesh K Shandilya Manabendra Sarma Satrajit Adhikari Manoj K Mishra. Volume 124 Issue 1 January 2012 ...

  7. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 118; Issue 5. Oxygenation of saturated and unsaturated hydrocarbons with sodium periodate catalyzed by manganese(III) tetra-arylporphyrins, to study the axial ligation of imidazole. Reza Tayebee. Volume 118 Issue 5 September 2006 pp 429-433 ...

  8. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 119; Issue 2. Comparative photophysical behaviour of naphthalene-linked crown ethers and aza crown ethers of varying cavity dimensions. Subhodip Samanta Pinki Saha Sardar Shyam Sundar Maity Anirban Pal Maitrayee Basu Roy Sanjib Ghosh. Volume 119 Issue ...

  9. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 121; Issue 3. Electrochemical cell studies on fluorinated natural graphite in propylene carbonate electrolyte with difluoromethyl acetate (MFA) additive for low temperature lithium battery application. R Chandrasekaran M Koh Y Ozhawa H Aaoyoma T Nakajima.

  10. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 119; Issue 1. Issue front cover thumbnail. Volume 119, Issue 1. January 2007, pages 3-51. pp 3-9. Synthesis, structure, redox and spectra of green iridium complexes of tridentate azo-aromatic ligands · Manashi Panda Chayan Das Chen-Hsiung Hung Sreebrata ...

  11. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 11. Preparation, characterization, and post-synthetic ... The results revealed that MCM-22 has a layered sphere, doughnut like morphology and after modification, swollen and broken sphere was observed. Physicochemical analysis revealed that the ...

  12. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 117; Issue 5. Application of localized reactivity index in combination with periodic DFT calculation to rationalize the swelling mechanism of clay type inorganic material. Abhijit Chatterjee. Volume 117 Issue 5 September 2005 pp 533-539 ...

  13. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 122; Issue 5. Issue front cover thumbnail. Volume 122, Issue 5. September 2010, pages 665-785. Organic and Related Solids. pp 665-665. Foreword · S Natarajan · More Details Fulltext PDF. pp 667-675. Crystal engineering: A brief overview · Gautam R Desiraju.

  14. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 6 ..... in NaClO4 aqueous solutions by specific ion interaction theory and Pitzer equations .... it be part of the basis set of valence internal coordinates in normal mode analysis?

  15. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Courses · Symposia · Live Streaming. Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 1. Yttrium Nitrate mediated Nitration of Phenols at room temperature in Glacial Acetic acid. MOHABUL A MONDAL DBASHIS MANDAL KANCHAN MITRA. Regular Article Volume 129 Issue 1 January 2017 pp 39-43 ...

  16. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 5. Issue front cover thumbnail. Volume 125, Issue 5. September 2013, pages 967-1292. pp 967-974. Aza-Morita-Baylis-Hillman reaction of maleimides with azodicarboxylates under neat conditions · Subramani Kandhasamy Kesavan Karthikeyan Krishnan ...

  17. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Journal of Chemical Sciences; Volume 126; Issue 6. Sulfonated graphenes catalyzed synthesis of expanded porphyrins and their supramolecular interactions with pristine graphene. Sweta Mishra Smriti Arora Ritika Nagpal Shive Murat Singh Chauhan. Regular Articles Volume 126 Issue 6 November 2014 pp 1729-1736 ...

  18. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 122; Issue 3. Issue front cover thumbnail. Volume 122, Issue 3. May 2010, pages 295-451. pp 295-310 Perspective Articles. Supramolecular chemistry and crystal engineering · Ashwini Nangia · More Details Abstract Fulltext PDF. Advances in supramolecular ...

  19. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Hong-Wen Gao1 Fa-Shui Hong2 Qing-Song Ye2. School of Chemistry and Chemical Engineering, Anhui University, Hefei 230039, P. R. China; Department of Biological Science, Huaibei Coal Teachers College, Huaibei 235000, P. R. China ...

  20. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 3. Syntheses, structures and properties of two dinuclear mercury(II) iodide compounds containing tetradentate tripodal amine/pentadentate N-donor Schiff base: Control of molecular and crystalline architectures by varying ligand matrices. Subhasis Roy ...

  1. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 3. Synthesis and characterization of gold nanoparticles incorporated bentonite clay for electrocatalytic sensing of arsenic(III). Pankaj Kumar Rastogi Dharmendra Kumar Yadav Shruti Pandey Vellaichamy Ganesan Piyush Kumar Sonkar Rupali Gupta.

  2. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 122; Issue 6. Synthesis and anti-inflammatory activity of 3-indolyl pyridine derivatives through one-pot multi component reaction. Prakasam Thirumurugan S Mahalaxmi Paramasivan T Perumal. Full Papers Volume 122 Issue 6 November 2010 pp 819-832 ...

  3. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 1. Synthesis, spectral properties and DNA binding and nuclease activity of lanthanide (III) complexes of 2-benzoylpyridine benzhydrazone: X-ray crystal structure, Hirshfeld studies and nitrate- interactions of cerium(III) complex. Karreddula Raja Akkili ...

  4. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 121; Issue 2. Voltammetric behaviour of levodopa and its quantification in pharmaceuticals using a -cyclodextrine doped poly (2,5-diaminobenzenesulfonic acid) modified electrode. Mehmet Aslanoglu Aysegul Kutluay Sultan Goktas Serpil Karabulut. Full Papers ...

  5. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 1. Electron irradiation of carbon dioxide-carbon disulphide ice analog and its implication on the identification of carbon disulphide on Moon. B Sivaraman. Regular Articles Volume 128 Issue 1 January 2016 pp 159-164 ...

  6. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 124; Issue 3. Issue front cover thumbnail. Volume 124, Issue 3. May 2012, pages 551-739. pp 551-556. Covalent crosslinking of carbon nanostructures · Urmimala Maitra M Pandeeswar T Govindaraju · More Details Abstract Fulltext PDF. Covalent crosslinking of ...

  7. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    2016-08-26

    Aug 26, 2016 ... Home; Journals; Journal of Chemical Sciences; Volume 121; Issue 4. Issue front cover thumbnail. Volume 121, Issue 4. July 2009, pages 377-548. pp 377-385. A water soluble heteropolyoxotungstate as a selective, efficient and environment friendly oxidation catalyst · Prasenjit Maity Double Mukesh Sumit ...

  8. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 6. Mesostructured SBA-15-Pr-SO3H: An efficient solid acid catalyst for one-pot and solvent-free synthesis of 3,4-dihydro-2-pyridone derivatives. Ghodsi Mohammadi Ziarani Somayeh Mousavi Negar Lashgari Alireza Badiei. Regular Articles Volume 125 ...

  9. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Journal of Chemical Sciences. Current Issue : Vol. 130, Issue 3 · Current Issue Volume 130 | Issue 3. March 2018. Home · Volumes & Issues · Special Issues · Forthcoming Articles · Search · Editorial Board · Information for Authors · Subscription ...

  10. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 6. Chemistry of phosphorus ylides 31: Reaction of azidocoumarin with active phosphonium ylides, synthesis and antitumour activities of chromenones. Soher S Maigali Mansoura A Abd-El-Maksoud Fouad M Soliman. Regular Articles Volume 125 Issue 6 ...

  11. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 11 ... REGULAR ARTICLE Volume 129 Issue 11 November 2017 pp 1705-1711 ... Effect of silica/alumina ratio (SAR, molar) of MCM-22 zeolite has also been studied and observed that lower SAR (30) is suitable (C₆H₆ selectivity, 37%) comparatively to ...

  12. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 3. Design, synthesis and characterization of 1 H-pyridin-4-yl-3, 5-disubstituted indazoles and their anti-inflammatory and analgesic activity. Arava Veera Reddy Surendrareddy Gogireddy P K Dubey Madhava Reddy B Veeresh B. Regular Articles Volume ...

  13. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 10. Synthesis and structural characterization of (C14H16N2)3 (C14H17N2)2 [-Mo8 O26]. Ikram Zebiri Sihem Boufas Salima Mosbah Leïla Bencharif Mustapha Bencharif. Volume 127 Issue 10 October 2015 pp 1769-1775 ...

  14. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 120; Issue 3. Issue front cover thumbnail. Volume 120, Issue 3. May 2008, pages 295-351. pp 295-295. Note on plagiarism · S S Krishnamurthy N Mukunda · More Details Fulltext PDF. pp 297-304. Non-covalent O ⋯ O interactions among isopolyanions using a ...

  15. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 7. Vibrational echo spectral observables and frequency fluctuations of hydration shell water around a fluoride ion from first principles simulations. DEEPAK OJHA AMALENDU CHANDRA. REGULAR ARTICLE Volume 129 Issue 7 July 2017 pp 1069-1080 ...

  16. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Journal of Chemical Sciences. Current Issue : Vol. 130, Issue 4. Current Issue Volume 130 | Issue 4. April 2018. Home · Volumes & Issues · Special Issues · Forthcoming Articles · Search · Editorial Board · Information for Authors · Subscription ...

  17. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 2. Rapid, efficient and eco-friendly procedure for the synthesis of quinoxalines under solvent-free conditions using sulfated polyborate as a recyclable catalyst. KRISHNA S INDALKAR CHETAN K KHATRI GANESH U CHATURBHUJ. Rapid Communication ...

  18. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 3. Application of chalcones in heterocycles synthesis: Synthesis of 2-(isoxazolo, pyrazolo and pyrimido) substituted analogues of 1,4-benzodiazepin-5-carboxamides linked through an oxyphenyl bridge. N Kaur D Kishore. Volume 125 Issue 3 May 2013 pp ...

  19. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 1. Structural and catalytic properties of a novel vanadium containing solid core mesoporous silica shell catalysts for gas phase oxidation reaction. N Venkatathri Vijayamohanan K Pillai A Rajini M Nooka Raju I A K Reddy. Volume 125 Issue 1 January 2013 ...

  20. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 117; Issue 1. Kinetic, mechanistic and spectral investigation of ruthenium (III)-catalysed oxidation of atenolol by alkaline permanganate (stopped-flow technique). Rahamatalla M Mulla Gurubasavaraj C Hiremath Sharanappa T Nandibewoor. Full Papers Volume 117 ...

  1. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 117; Issue 3. Supramolecular assembly based on a heteropolyanion: Synthesis and crystal structure of Na3(H2O)6[Al(OH)6Mo6O18] ⋅ 2H2O. Vaddypally Shivaiah Samar K Das. Volume 117 Issue 3 May 2005 pp 227-233 ...

  2. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 1. Issue front cover thumbnail. Volume 125, Issue 1. January 2013, pages 7-211. pp 7-7. General Editorial on Publication Ethics · S S Krishnamurthy · More Details Fulltext PDF. pp 9-15. Redundant internal coordinates, compliance constants and ...

  3. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 118; Issue 6. Utilization of LVO 2 − species (L2- is a tridentate ONS donor) as an inorganic analogue of carboxylate group: A journey to a new domain of coordination chemistry. Satyabrata Samanta Subodh Kanti Dutta Muktimoy Chaudhury. Volume 118 Issue 6 ...

  4. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Articles written in Journal of Chemical Sciences. Volume 122 Issue 1 January 2010 pp 19-35. Magnetic behaviour in metal-organic frameworks ... The relevance of metal organic frameworks (MOFs) in inorganic materials chemistry · Srinivasan Natarajan Partha Mahata Debajit Sarma · More Details Abstract Fulltext PDF.

  5. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 117; Issue 2. Volume 117, Issue 2. March 2005, pages 71-201. Recent Advances in Bio-Inorganic Chemistry. pp 71-71. Foreword · T K Chandrashekar · More Details Fulltext PDF. pp 73-84. Meso-functionalized octamethoxyporphyrins: A new class of nonasubstituted ...

  6. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 117; Issue 3. Volume 117, Issue 3. May 2005, pages 207-282. Recent Advances in Bio-Inorganic Chemistry. pp 207-218. Underpotential deposition of metals - Progress and prospects in modelling · V Sudha M V Sangaranarayanan · More Details Abstract Fulltext PDF.

  7. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 112; Issue 3. Steric control of the coordination mode of thiosemicarbazone ligands, synthesis, structure ... Author Affiliations. Falguni Basuli1 Samaresh Bhattacharya1. Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Calcutta 700 032, India ...

  8. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Public Lectures · Lecture Workshops · Refresher Courses · Symposia · Live Streaming. Home; Journals; Journal of Chemical Sciences; Volume 117; Issue 6. Dielectric studies of binary mixtures of -propyl alcohol and ethylenediamine. B S Narwade P G Gawali Rekha Pande G M Kalamse. Volume 117 Issue 6 November ...

  9. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 2. Role of ligands in controlling the regioselectivity in ruthenium-catalysed addition of carboxylic acids to terminal alkynes: A DFT study. Bholanath Maity Totan Mondal Kaustav Dey Sankarsan Biswas Debasis Koley. Volume 127 Issue 2 February 2015 pp ...

  10. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 2 ... Rapid Communication Volume 129 Issue 2 February 2017 pp 149-156 ... The central perylene core of 1 is twisted with dihedral angles of 19.48(2)◦ and 19.50(2)◦; this twist configuration induces the axial chirality in this family of perylene bisimide ...

  11. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 114; Issue 6. A new family of donor-acceptor systems comprising tin(IV) porphyrin and anthracene subunits: Synthesis, spectroscopy and energy transfer studies. A Ashok Kumar L Giribabu Bhaskar G Maiya. Volume 114 Issue 6 December 2002 pp 565-578 ...

  12. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 12. Synthesis, characterization, X-ray crystal structure, ... The Cu(II) center is coordinated by two oxygen and one nitrogen donors of L2− and nitrogen atoms of the heterocyclic group. Electrochemical studies of the Cu(II) complex showed shifts in the ligand ...

  13. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 1 ... Ruthenium(II) complexes (1-3) bearing bis-phenolate--heterocyclic carbene ligand were synthesized in good yields by the reaction of imidazolinium proligand (HL) with ... Department of Chemistry, Periyar University, Salem 636 011, Tamil Nadu, India ...

  14. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 116; Issue 4. Volume 116, Issue 4. June 2004, pages 187-241. pp 187-207 Perspective Article. Sugar amino acids and related molecules: Some recent developments · Tushar Kanti Chakraborty Pothukanuri Srinivasu Subhasish Tapadar Bajjuri Krishna Mohan.

  15. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 117; Issue 5. Generalized density-functional theory: Conquering the -representability problem with exact functionals for the electron pair density and the second-order reduced density matrix. Paul W Ayers Mel Levy. Volume 117 Issue 5 September 2005 pp 507-514 ...

  16. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 10. Two new supramolecular compounds induced by novel vinylpyridine cationic templates: synthesis, structures and enhanced photocatalytic properties. MIN XIAO SU-MIN LI YUN-YIN NIU. REGULAR ARTICLE Volume 129 Issue 10 October 2017 pp ...

  17. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 130; Issue 2. Polynuclear and one-dimensional cyanide-bridged heterobimetallic complexes: synthesis, crystal structures and magnetic properties. JINGWEN SHI WENLONG LAN YIN ZHOU CHONGCHONG XUE QINGYUN LIU DAOPENG ZHANG. Volume 130 Issue ...

  18. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 122; Issue 6. Theoretical study of nucleophilic halogenalkylation of propylene oxide with halogenmethane and dihalogenmethane anion. Tao Liu Xiang-Chen Yin Guo-Dong Liu Zhang-Yu Yu. Full Papers Volume 122 Issue 6 November 2010 pp 901-909 ...

  19. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 9. Three silver (I) supramolecular compounds constructed from pyridinium or methylimidazolium polycations: Synthesis, crystal structure and properties. Yao Li Wen Li Zhang Hai Juan Du Chao-Hai Wang Ya Bin Lu Yun-Yin Niu. Volume 127 Issue 9 ...

  20. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 5. Application of quinoxaline based diimidazolium salt in palladium catalyzed cross-coupling reactions. Mujahuddin M Siddiqui Mohammed Waheed Sajad A Bhat Maravanji S Balakrishna. Regular Articles Volume 127 Issue 5 May 2015 pp 879-884 ...

  1. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 123; Issue 4. Oxidation of gem-chloronitroso- and vic-chloronitroso-alkanes and -cycloalkanes to respective chloronitro compounds by novel cetyltrimethylammonium hypochlorite reagent. Abdulkarim H A Mohammed Gopalpur Nagendrappa. Volume 123 Issue 4 July ...

  2. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 2. Effect of method of preparation on hydrodesulphurization activity of Co- or Ni-promoted MoS2/SBA-15 catalysts. Shelu Garg Kapil Soni V V D N Prasad Manoj Kumar Thallada Bhaskar J K Gupta G Murali Dhar C S Gopinath. Volume 126 Issue 2 March ...

  3. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 116; Issue 6. Studies of effect of heterocyclic dyes in photogalvanic cells for solar energy conversion and storage: NaLS-ascorbic acid system. K R Genwa Anju Chouhan. Volume 116 Issue 6 November 2004 pp 339-345 ...

  4. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 8. Sulfanilic acid functionalized mesoporous SBA-15: A water-tolerant solid acid catalyst for the synthesis of uracil fused spirooxindoles as antioxidant agents. Robabeh Baharfar Razieh Azimi. Regular Articles Volume 127 Issue 8 August 2015 pp 1389- ...

  5. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 8. Curcuminoid-derived 3,5-bis(styryl)isoxazoles - Mechanochemical synthesis and antioxidant activity. DAISY R SHERIN KALLIKAT N RAJASEKHARAN. Regular Article Volume 128 Issue 8 August 2016 pp 1315-1319 ...

  6. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 4. An interesting spectroscopic method for chromofluorogenic detection of cyanide ion in aqueous solution: Disruption of intramolecular charge transfer (ICT). Abdolhamid Alizadeh Sohrab Ghouzivand Mohammad M Khodaei Mehdi Ardalani. Regular ...

  7. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 1. Issue front cover thumbnail. Volume 128, Issue 1. January 2016, pages a-164. pp a-d. Contents · More Details Fulltext PDF. pp e-e. General Editorial on Publication Ethics · More Details Fulltext PDF. pp 1-8 Regular Articles. Design and synthesis of ...

  8. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 123; Issue 5 ... The geometries of the reactant, products and transition states involved in the decomposition pathways are optimized and characterized at MP2 level of theory using ... Single point energy calculations have been performed at G2(MP2) level of theory.

  9. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 123; Issue 5 ... to study the decay of the excited states and the fast reactions of photo produced ... Ruthenium(II) carbonyl complexes containing chalconates and triphenylphosphine/arsine ..... Diversity in electrochemical oxidation of dihydroxybenzenes in the presence ...

  10. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 6. How does fatty acid influence anti-thyroid drugs binding and specificity toward protein human serum albumin? A blind docking simulation study. Bijan K Paul Nikhil Guchhait. Regular Articles Volume 126 Issue 6 November 2014 pp 1929-1939 ...

  11. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 112; Issue 3. Stability and thermodynamics of Zn(II)-cysteinemethylester and histidinemethylester system - Relevance to zinc core in transcription factor IIIA. P Rabindra Reddy M Radhika K Florence Nightingale. Volume 112 Issue 3 June 2000 pp 358-358 ...

  12. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Articles written in Journal of Chemical Sciences. Volume 112 Issue 3 June 2000 pp 358-358. Stability and thermodynamics of Zn(II)-cysteinemethylester and histidinemethylester system - Relevance to zinc core in transcription factor IIIA · P Rabindra Reddy M Radhika K Florence Nightingale · More Details Fulltext PDF.

  13. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Journal of Chemical Sciences. Current Issue : Vol. 130, Issue 4 · Current Issue Volume 130 | Issue 4. April 2018. Home · Volumes & Issues · Special Issues · Forthcoming Articles · Search · Editorial Board · Information for Authors · Subscription ...

  14. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Lecture Workshops · Refresher Courses · Symposia · Live Streaming. Home; Journals; Journal of Chemical Sciences; Volume 113; Issue 5-6. Infrared and Raman spectroscopic studies of glasses with NASICON-type chemistry. K J Rao K C Sobha Sundeep Kumar. Volume 113 Issue 5-6 October-December 2001 pp 497- ...

  15. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 129; Issue 6. The impact of sugar and fatty acid on the bioactivity of N-fatty acyl-L-tyrosine aglycone. SRIKANTH VUDHGIRI R B N PRASAD Y POORNACHANDRA C GANESH KUMAR E ANJANEYULU K SIRISHA RAM CHANDRA REDDY JALA. Regular Aricle ...

  16. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 123; Issue 4. Issue front cover thumbnail. Volume 123, Issue 4. July 2011, pages 371-524. pp 371-378. Synthesis and photoelectrochemical characterization of a high molar extinction coefficient heteroleptic ruthenium(II) complex · L Giribabu Vrun Kumar Singh M ...

  17. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 4. Synthesis and structural study of platinum group metal complexes containing pyrimidine bridged pyrazolyl-pyridine ligand and 5 and 6 - cyclic hydrocarbons. Thirumala Prasad Kota Mohan Rao Kollipara. Volume 126 Issue 4 July 2014 pp 1143-1151 ...

  18. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 122; Issue 1. Issue front cover thumbnail. Volume 122, Issue 1. January 2010, pages 5-89. 2nd International Symposium on Materials Chemistry (ISMC-2008). pp 5-5. Foreword · D Das V K Jain · More Details Fulltext PDF. pp 7-18. Multidimensional potential of ...

  19. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 1. Formation of BH3 Adducts with Pyridine-2-Methylaminophosphine ligands: An experimental and computational study. Harinath Adimulam Dwijendra P Kukri Bhabani S Mallik Tarun K Panda. Regular Articles Volume 128 Issue 1 January 2016 pp 53-60 ...

  20. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 1. Experimental and theoretical investigation of benzyl--pyrrolylketene, one- step procedure for preparing of new -lactams by [2+2] cycloaddition reaction. Masoumeh Behzadi Kazem Saidi Mohammad Reza Islami Hojatollah Khabazzadeh. Regular ...

  1. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 11. Synthesis, experimental and theoretical studies of two cocrystals in 1:1 stoichiometric ratio from 4,4'-bithiazole-2,2'-diamine with two hydrogen acceptor molecules. Zohreh Rashidi Ranjbar Ali Morsali. Articles Volume 127 Issue 11 November 2015 pp ...

  2. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 120; Issue 2. Influence of alkali and alkaline earth ions on the -alkylation of the lower rim phenolic-OH groups of -tert-butyl-calix[4]arene to result in amide-pendants: Template action of K+ and the structure of K+ bound tetra-amide derivative crystallized with a ...

  3. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 8. DNA binding and cleavage activity of a structurally characterized Ni(II) Schiff base complex. Sarat Chandra Kumar Abhijit Pal Merry Mitra V M Manikandamathavan Chia -Her Lin Balachandran Unni Nair Rajarshi Ghosh. Regular Articles Volume 127 ...

  4. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 120; Issue 1. Oximato bridged Rh 2 III MII and RhIIIMI species (MII = Mn, Co, Ni; MI = Cu, Ag). Indranil Bhattacharyya Sanjib Ganguly Bikash Kumar Panda Animesh Chakravorty. Volume 120 Issue 1 January 2008 pp 87-93 ...

  5. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 6. Issue front cover ... Synthesis and properties of a dual responsive hydrogel by inverse microemulsion polymerization · Tao Wan Min ... More Details Abstract Fulltext PDF. A novel dual ..... Sequential bond energies and structures of the Cr·(N2), n =1−4.

  6. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 130; Issue 3. Issue front cover ... More Details Abstract Fulltext PDF. Article ID 22. Synthesis and biological evaluation of some bicyclic [2-(2 .... Non-oxidative methane dehydroaromatization reaction over highly active α-MoC1−x ZSM-5 derived from pretreatment.

  7. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 114; Issue 1. Volume 114, Issue 1. February 2002, pages 1-91. pp 1-10 Inorganic and Analytical. Coenzyme B12 model studies: Equilibrium constants for the H-dependent axial ligation of benzyl(aquo)cobaloxime by various N- and S-donor ligands · D Sudarshan ...

  8. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Lecture Workshops · Refresher Courses · Symposia · Live Streaming. Home; Journals; Journal of Chemical Sciences; Volume 114; Issue 6. An immunomodulator from Tinospora cordifolia with antioxidant activity in cell-free systems. Veena R Desai J P Kamat K B Sainis. Volume 114 Issue 6 December 2002 pp 713-719 ...

  9. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 117; Issue 2. Rhodium and iridium complexes of N-(2'-hydroxyphenyl)pyrrole-2-aldimine: Synthesis, structure, and spectral and electrochemical properties. Semanti Basu Indrani Pal Ray J Butcher Georgina Rosair Samaresh Bhattacharya. Volume 117 Issue 2 March ...

  10. Symposium on Current Research in the Chemical Sciences: Third Annual Southern Station Chemical Sciences Meeting

    Science.gov (United States)

    Timothy G. Rials; [Editor

    1994-01-01

    The original charter for this annual meeting of chemical sciences personnel called for an informal atmosphere for the discussion of common concerns and needs. The years have seen the definition of our "common concern" evolve into a sharing of our efforts in applying the science of chemistry to the resolution of problems faced by our forest resource. I believe...

  11. Multi-scale approximation of Vlasov equation

    International Nuclear Information System (INIS)

    Mouton, A.

    2009-09-01

    One of the most important difficulties of numerical simulation of magnetized plasmas is the existence of multiple time and space scales, which can be very different. In order to produce good simulations of these multi-scale phenomena, it is recommended to develop some models and numerical methods which are adapted to these problems. Nowadays, the two-scale convergence theory introduced by G. Nguetseng and G. Allaire is one of the tools which can be used to rigorously derive multi-scale limits and to obtain new limit models which can be discretized with a usual numerical method: this procedure is so-called a two-scale numerical method. The purpose of this thesis is to develop a two-scale semi-Lagrangian method and to apply it on a gyrokinetic Vlasov-like model in order to simulate a plasma submitted to a large external magnetic field. However, the physical phenomena we have to simulate are quite complex and there are many questions without answers about the behaviour of a two-scale numerical method, especially when such a method is applied on a nonlinear model. In a first part, we develop a two-scale finite volume method and we apply it on the weakly compressible 1D isentropic Euler equations. Even if this mathematical context is far from a Vlasov-like model, it is a relatively simple framework in order to study the behaviour of a two-scale numerical method in front of a nonlinear model. In a second part, we develop a two-scale semi-Lagrangian method for the two-scale model developed by E. Frenod, F. Salvarani et E. Sonnendrucker in order to simulate axisymmetric charged particle beams. Even if the studied physical phenomena are quite different from magnetic fusion experiments, the mathematical context of the one-dimensional paraxial Vlasov-Poisson model is very simple for establishing the basis of a two-scale semi-Lagrangian method. In a third part, we use the two-scale convergence theory in order to improve M. Bostan's weak-* convergence results about the finite

  12. Advanced Chemical Propulsion for Science Missions

    Science.gov (United States)

    Liou, Larry

    2008-01-01

    The advanced chemical propulsion technology area of NASA's In-Space Technology Project is investing in systems and components for increased performance and reduced cost of chemical propulsion technologies applicable to near-term science missions. Presently the primary investment in the advanced chemical propulsion technology area is in the AMBR high temperature storable bipropellant rocket engine. Scheduled to be available for flight development starting in year 2008, AMBR engine shows a 60 kg payload gain in an analysis for the Titan-Enceladus orbiter mission and a 33 percent manufacturing cost reduction over its baseline, state-of-the-art counterpart. Other technologies invested include the reliable lightweight tanks for propellant and the precision propellant management and mixture ratio control. Both technologies show significant mission benefit, can be applied to any liquid propulsion system, and upon completion of the efforts described in this paper, are at least in parts ready for flight infusion. Details of the technologies are discussed.

  13. Argonne Chemical Sciences & Engineering - Center for Electrical Energy

    Science.gov (United States)

    Laboratory Chemical Sciences & Engineering DOE Logo CSE Home About CSE Research Facilities People Publications Awards News & Highlights Events Search Argonne ... Search Argonne Home > Chemical Sciences & Engineering > Fundamental Interactions Catalysis & Energy Conversion Electrochemical

  14. International Journal of Biological and Chemical Sciences: Contact

    African Journals Online (AJOL)

    International Journal of Biological and Chemical Sciences: Contact. Journal Home > About the Journal > International Journal of Biological and Chemical Sciences: Contact. Log in or Register to get access to full text downloads.

  15. Archives: International Journal of Biological and Chemical Sciences

    African Journals Online (AJOL)

    Items 1 - 50 of 61 ... Archives: International Journal of Biological and Chemical Sciences. Journal Home > Archives: International Journal of Biological and Chemical Sciences. Log in or Register to get access to full text downloads.

  16. International Journal of Biological and Chemical Sciences: About ...

    African Journals Online (AJOL)

    International Journal of Biological and Chemical Sciences: About this journal. Journal Home > International Journal of Biological and Chemical Sciences: About this journal. Log in or Register to get access to full text downloads.

  17. Transitions of the Multi-Scale Singularity Trees

    DEFF Research Database (Denmark)

    Somchaipeng, Kerawit; Sporring, Jon; Kreiborg, Sven

    2005-01-01

    Multi-Scale Singularity Trees(MSSTs) [10] are multi-scale image descriptors aimed at representing the deep structures of images. Changes in images are directly translated to changes in the deep structures; therefore transitions in MSSTs. Because MSSTs can be used to represent the deep structure...

  18. State-of-the-Art Report on Multi-scale Modelling of Nuclear Fuels

    International Nuclear Information System (INIS)

    Bartel, T.J.; Dingreville, R.; Littlewood, D.; Tikare, V.; Bertolus, M.; Blanc, V.; Bouineau, V.; Carlot, G.; Desgranges, C.; Dorado, B.; Dumas, J.C.; Freyss, M.; Garcia, P.; Gatt, J.M.; Gueneau, C.; Julien, J.; Maillard, S.; Martin, G.; Masson, R.; Michel, B.; Piron, J.P.; Sabathier, C.; Skorek, R.; Toffolon, C.; Valot, C.; Van Brutzel, L.; Besmann, Theodore M.; Chernatynskiy, A.; Clarno, K.; Gorti, S.B.; Radhakrishnan, B.; Devanathan, R.; Dumont, M.; Maugis, P.; El-Azab, A.; Iglesias, F.C.; Lewis, B.J.; Krack, M.; Yun, Y.; Kurata, M.; Kurosaki, K.; Largenton, R.; Lebensohn, R.A.; Malerba, L.; Oh, J.Y.; Phillpot, S.R.; Tulenko, J. S.; Rachid, J.; Stan, M.; Sundman, B.; Tonks, M.R.; Williamson, R.; Van Uffelen, P.; Welland, M.J.; Valot, Carole; Stan, Marius; Massara, Simone; Tarsi, Reka

    2015-10-01

    The Nuclear Science Committee (NSC) of the Nuclear Energy Agency (NEA) has undertaken an ambitious programme to document state-of-the-art of modelling for nuclear fuels and structural materials. The project is being performed under the Working Party on Multi-Scale Modelling of Fuels and Structural Material for Nuclear Systems (WPMM), which has been established to assess the scientific and engineering aspects of fuels and structural materials, describing multi-scale models and simulations as validated predictive tools for the design of nuclear systems, fuel fabrication and performance. The WPMM's objective is to promote the exchange of information on models and simulations of nuclear materials, theoretical and computational methods, experimental validation and related topics. It also provides member countries with up-to-date information, shared data, models, and expertise. The goal is also to assess needs for improvement and address them by initiating joint efforts. The WPMM reviews and evaluates multi-scale modelling and simulation techniques currently employed in the selection of materials used in nuclear systems. It serves to provide advice to the nuclear community on the developments needed to meet the requirements of modelling for the design of different nuclear systems. The original WPMM mandate had three components (Figure 1), with the first component currently completed, delivering a report on the state-of-the-art of modelling of structural materials. The work on modelling was performed by three expert groups, one each on Multi-Scale Modelling Methods (M3), Multi-Scale Modelling of Fuels (M2F) and Structural Materials Modelling (SMM). WPMM is now composed of three expert groups and two task forces providing contributions on multi-scale methods, modelling of fuels and modelling of structural materials. This structure will be retained, with the addition of task forces as new topics are developed. The mandate of the Expert Group on Multi-Scale Modelling of

  19. Bridging the PSI Knowledge Gap: A Multi-Scale Approach

    Energy Technology Data Exchange (ETDEWEB)

    Wirth, Brian D. [Univ. of Tennessee, Knoxville, TN (United States)

    2015-01-08

    Plasma-surface interactions (PSI) pose an immense scientific hurdle in magnetic confinement fusion and our present understanding of PSI in confinement environments is highly inadequate; indeed, a recent Fusion Energy Sciences Advisory Committee report found that 4 out of the 5 top five fusion knowledge gaps were related to PSI. The time is appropriate to develop a concentrated and synergistic science effort that would expand, exploit and integrate the wealth of laboratory ion-beam and plasma research, as well as exciting new computational tools, towards the goal of bridging the PSI knowledge gap. This effort would broadly advance plasma and material sciences, while providing critical knowledge towards progress in fusion PSI. This project involves the development of a Science Center focused on a new approach to PSI science; an approach that both exploits access to state-of-the-art PSI experiments and modeling, as well as confinement devices. The organizing principle is to develop synergistic experimental and modeling tools that treat the truly coupled multi-scale aspect of the PSI issues in confinement devices. This is motivated by the simple observation that while typical lab experiments and models allow independent manipulation of controlling variables, the confinement PSI environment is essentially self-determined with few outside controls. This means that processes that may be treated independently in laboratory experiments, because they involve vastly different physical and time scales, will now affect one another in the confinement environment. Also, lab experiments cannot simultaneously match all exposure conditions found in confinement devices typically forcing a linear extrapolation of lab results. At the same time programmatic limitations prevent confinement experiments alone from answering many key PSI questions. The resolution to this problem is to usefully exploit access to PSI science in lab devices, while retooling our thinking from a linear and de

  20. Summaries of FY 1993 research in the chemical sciences

    Energy Technology Data Exchange (ETDEWEB)

    1993-08-01

    The summaries in photochemical and radiation sciences, chemical physics, atomic physics, chemical energy, separations and analysis, heavy element chemistry, chemical engineering sciences, and advanced battery technology are arranged according to national laboratories and offsite institutions. Small business innovation research projects are also listed. Special facilities supported wholly or partly by the Division of Chemical Sciences are described. Indexes are provided for selected topics of general interest, institutions, and investigators.

  1. Multi-Scale Scattering Transform in Music Similarity Measuring

    Science.gov (United States)

    Wang, Ruobai

    Scattering transform is a Mel-frequency spectrum based, time-deformation stable method, which can be used in evaluating music similarity. Compared with Dynamic time warping, it has better performance in detecting similar audio signals under local time-frequency deformation. Multi-scale scattering means to combine scattering transforms of different window lengths. This paper argues that, multi-scale scattering transform is a good alternative of dynamic time warping in music similarity measuring. We tested the performance of multi-scale scattering transform against other popular methods, with data designed to represent different conditions.

  2. Multi-scale salient feature extraction on mesh models

    KAUST Repository

    Yang, Yongliang; Shen, ChaoHui

    2012-01-01

    We present a new method of extracting multi-scale salient features on meshes. It is based on robust estimation of curvature on multiple scales. The coincidence between salient feature and the scale of interest can be established straightforwardly, where detailed feature appears on small scale and feature with more global shape information shows up on large scale. We demonstrate this multi-scale description of features accords with human perception and can be further used for several applications as feature classification and viewpoint selection. Experiments exhibit that our method as a multi-scale analysis tool is very helpful for studying 3D shapes. © 2012 Springer-Verlag.

  3. Summaries of FY 1980 research in the chemical sciences

    International Nuclear Information System (INIS)

    1980-09-01

    Brief summaries are given of research programs being pursued by DOE laboratories and offsite facilities in the fields of photochemical and radiation sciences, chemical physics, atomic physics, chemical energy, separations, analysis, and chemical engineering sciences. No actual data is given. Indexes of topics, offsite institutions, and investigators are included

  4. Summaries of FY 1980 research in the chemical sciences

    Energy Technology Data Exchange (ETDEWEB)

    None

    1980-09-01

    Brief summaries are given of research programs being pursued by DOE laboratories and offsite facilities in the fields of photochemical and radiation sciences, chemical physics, atomic physics, chemical energy, separations, analysis, and chemical engineering sciences. No actual data is given. Indexes of topics, offsite institutions, and investigators are included. (DLC)

  5. Multi-Scale Simulation of High Energy Density Ionic Liquids

    National Research Council Canada - National Science Library

    Voth, Gregory A

    2007-01-01

    The focus of this AFOSR project was the molecular dynamics (MD) simulation of ionic liquid structure, dynamics, and interfacial properties, as well as multi-scale descriptions of these novel liquids (e.g...

  6. Multi-scale modeling strategies in materials science—The ...

    Indian Academy of Sciences (India)

    Unknown

    Multi-scale models; quasicontinuum method; finite elements. 1. Introduction ... boundary with external stresses, and the interaction of a lattice dislocation with a grain ..... mum value of se over the elements that touch node α. The acceleration of ...

  7. ESCOMPTE 2001: multi-scale modelling and experimental validation

    Science.gov (United States)

    Cousin, F.; Tulet, P.; Rosset, R.

    2003-04-01

    ESCOMPTE is a European pollution field experiment located in the Marseille / Fos-Berre area in the summer 2001.This Mediterranean area, with frequent pollution peaks, is characterized by a complex topography subject to sea breeze regimes, together with intense localized urban, industrial and biogenic sources. Four POI have been selected, the most significant being POI2a / b, a 6-day pollution episode extensively documented for dynamics, radiation, gas phase and aerosols, with surface measurements (including measurements at sea in the gulf of Genoa, on board instrumented ferries between Marseille and Corsica), 7 aircrafts, lidar, radar and constant-level flight balloon soundings. The two-way mesoscale model MESO-NH-C (MNH-C), with horizontal resolutions of 9 and 3 km and high vertical resolution (up to 40 levels in the first 2 km), embedded in the global CTM Mocage, has been run for all POIs, with a focus here on POI2b (June 24-27,2001), a typical high pollution episode. The multi-scale modelling system MNH-C+MOCAGE allows to simulate local and regional pollution issued from emission sources in the Marseille / Fos-Berre area as well as from remote sources (e.g. the Po Valley and / or western Mediterranean sources) and their associated transboundary pollution fluxes. Detailed dynamical, chemical and aerosol (both modal and sectional spectra with organics and inorganics) simulations generally favorably compare to surface(continental and on ships), lidar and along-flight aircraft measurements.

  8. Nuclear and chemical data for life sciences

    International Nuclear Information System (INIS)

    Moumita Maiti; Indian Institute of Technology Roorkee, Roorkee, Uttarakhand

    2013-01-01

    Use of reactor produced radionuclides is popular in life sciences. However, cyclotron production of proton rich radionuclides are being more focused in recent times. These radionuclides have already gained attention in various fields, including life sciences, provided they are obtained in pure form. This article is a representative brief of our contributions in generating nuclear data for the production of proton rich radionuclides of terbium, astatine, technetium, ruthenium, cadmium, niobium, zirconium, rhenium, etc., which may have application in clinical, biological, agriculture studies or in basic research. The chemical data required to separate the product isotopes from the corresponding target matrix have been presented along with a few propositions of radiopharmaceuticals. It also emphasizes on the development of simple empirical technique, based on the nuclear reaction model analysis, to generate reliable nuclear data for the estimation of yield and angular distribution of emitted neutrons and light charged particles from light as well as heavy ion induced reactions on thick stopping targets. These data bear utmost important in radiation dosimetry. (author)

  9. International Journal of Biological and Chemical Sciences: Editorial ...

    African Journals Online (AJOL)

    The International Journal of Biological and Chemical Sciences (IJBCS) is a journal ... IJBCS publishes original research papers, critical up-to-date and concise ... Department of Biomedical Sciences, College of Osteopathic Medicine, Ohio ...

  10. Referesher Course on Recent Advances in Chemical Science and ...

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 15; Issue 9. Referesher Course on Recent Advances in Chemical Science and Its Technological Applications. Information and Announcements Volume 15 Issue 9 September 2010 pp 860-861 ...

  11. The Goddard multi-scale modeling system with unified physics

    Directory of Open Access Journals (Sweden)

    W.-K. Tao

    2009-08-01

    Full Text Available Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (1 a cloud-resolving model (CRM, (2 a regional-scale model, the NASA unified Weather Research and Forecasting Model (WRF, and (3 a coupled CRM-GCM (general circulation model, known as the Goddard Multi-scale Modeling Framework or MMF. The same cloud-microphysical processes, long- and short-wave radiative transfer and land-surface processes are applied in all of the models to study explicit cloud-radiation and cloud-surface interactive processes in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator for comparison and validation with NASA high-resolution satellite data.

    This paper reviews the development and presents some applications of the multi-scale modeling system, including results from using the multi-scale modeling system to study the interactions between clouds, precipitation, and aerosols. In addition, use of the multi-satellite simulator to identify the strengths and weaknesses of the model-simulated precipitation processes will be discussed as well as future model developments and applications.

  12. 2D deblending using the multi-scale shaping scheme

    Science.gov (United States)

    Li, Qun; Ban, Xingan; Gong, Renbin; Li, Jinnuo; Ge, Qiang; Zu, Shaohuan

    2018-01-01

    Deblending can be posed as an inversion problem, which is ill-posed and requires constraint to obtain unique and stable solution. In blended record, signal is coherent, whereas interference is incoherent in some domains (e.g., common receiver domain and common offset domain). Due to the different sparsity, coefficients of signal and interference locate in different curvelet scale domains and have different amplitudes. Take into account the two differences, we propose a 2D multi-scale shaping scheme to constrain the sparsity to separate the blended record. In the domain where signal concentrates, the multi-scale scheme passes all the coefficients representing signal, while, in the domain where interference focuses, the multi-scale scheme suppresses the coefficients representing interference. Because the interference is suppressed evidently at each iteration, the constraint of multi-scale shaping operator in all scale domains are weak to guarantee the convergence of algorithm. We evaluate the performance of the multi-scale shaping scheme and the traditional global shaping scheme by using two synthetic and one field data examples.

  13. Conformal-Based Surface Morphing and Multi-Scale Representation

    Directory of Open Access Journals (Sweden)

    Ka Chun Lam

    2014-05-01

    Full Text Available This paper presents two algorithms, based on conformal geometry, for the multi-scale representations of geometric shapes and surface morphing. A multi-scale surface representation aims to describe a 3D shape at different levels of geometric detail, which allows analyzing or editing surfaces at the global or local scales effectively. Surface morphing refers to the process of interpolating between two geometric shapes, which has been widely applied to estimate or analyze deformations in computer graphics, computer vision and medical imaging. In this work, we propose two geometric models for surface morphing and multi-scale representation for 3D surfaces. The basic idea is to represent a 3D surface by its mean curvature function, H, and conformal factor function λ, which uniquely determine the geometry of the surface according to Riemann surface theory. Once we have the (λ, H parameterization of the surface, post-processing of the surface can be done directly on the conformal parameter domain. In particular, the problem of multi-scale representations of shapes can be reduced to the signal filtering on the λ and H parameters. On the other hand, the surface morphing problem can be transformed to an interpolation process of two sets of (λ, H parameters. We test the proposed algorithms on 3D human face data and MRI-derived brain surfaces. Experimental results show that our proposed methods can effectively obtain multi-scale surface representations and give natural surface morphing results.

  14. Microphysics in Multi-scale Modeling System with Unified Physics

    Science.gov (United States)

    Tao, Wei-Kuo

    2012-01-01

    Recently, a multi-scale modeling system with unified physics was developed at NASA Goddard. It consists of (1) a cloud-resolving model (Goddard Cumulus Ensemble model, GCE model), (2) a regional scale model (a NASA unified weather research and forecast, WRF), (3) a coupled CRM and global model (Goddard Multi-scale Modeling Framework, MMF), and (4) a land modeling system. The same microphysical processes, long and short wave radiative transfer and land processes and the explicit cloud-radiation, and cloud-land surface interactive processes are applied in this multi-scale modeling system. This modeling system has been coupled with a multi-satellite simulator to use NASA high-resolution satellite data to identify the strengths and weaknesses of cloud and precipitation processes simulated by the model. In this talk, a review of developments and applications of the multi-scale modeling system will be presented. In particular, the microphysics development and its performance for the multi-scale modeling system will be presented.

  15. Research in the chemical sciences: Summaries of FY 1994

    Energy Technology Data Exchange (ETDEWEB)

    1994-12-01

    This summary book is published annually on research supported by DOE`s Division of Chemical Sciences in the Office of Energy Research. Research in photochemical and radiation sciences, chemical physics, atomic physics, chemical energy, separations and analysis, heavy element chemistry, chemical engineering sciences, and advanced batteries is arranged according to national laboratories, offsite institutions, and small businesses. Goal is to add to the knowledge base on which existing and future efficient and safe energy technologies can evolve. The special facilities used in DOE laboratories are described. Indexes are provided (topics, institution, investigator).

  16. Algorithmic foundation of multi-scale spatial representation

    CERN Document Server

    Li, Zhilin

    2006-01-01

    With the widespread use of GIS, multi-scale representation has become an important issue in the realm of spatial data handling. However, no book to date has systematically tackled the different aspects of this discipline. Emphasizing map generalization, Algorithmic Foundation of Multi-Scale Spatial Representation addresses the mathematical basis of multi-scale representation, specifically, the algorithmic foundation.Using easy-to-understand language, the author focuses on geometric transformations, with each chapter surveying a particular spatial feature. After an introduction to the essential operations required for geometric transformations as well as some mathematical and theoretical background, the book describes algorithms for a class of point features/clusters. It then examines algorithms for individual line features, such as the reduction of data points, smoothing (filtering), and scale-driven generalization, followed by a discussion of algorithms for a class of line features including contours, hydrog...

  17. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential, and electrophilicity) are calculated for the isomers and used to predict their relative stability and reactivity. The chemical reactivity indices are found to be related to the bond angle defined by the cis carbonyls and the ...

  18. Materials and Chemical Sciences Division annual report 1989

    International Nuclear Information System (INIS)

    1990-07-01

    This report describes research conducted at Lawrence Berkeley Laboratories, programs are discussed in the following topics: materials sciences; chemical sciences; fossil energy; energy storage systems; health and environmental sciences; exploratory research and development funds; and work for others. A total of fifty eight programs are briefly presented. References, figures, and tables are included where appropriate with each program

  19. Materials and Chemical Sciences Division annual report 1989

    Energy Technology Data Exchange (ETDEWEB)

    1990-07-01

    This report describes research conducted at Lawrence Berkeley Laboratories, programs are discussed in the following topics: materials sciences; chemical sciences; fossil energy; energy storage systems; health and environmental sciences; exploratory research and development funds; and work for others. A total of fifty eight programs are briefly presented. References, figures, and tables are included where appropriate with each program.

  20. Multi-scale analysis of lung computed tomography images

    CERN Document Server

    Gori, I; Fantacci, M E; Preite Martinez, A; Retico, A; De Mitri, I; Donadio, S; Fulcheri, C

    2007-01-01

    A computer-aided detection (CAD) system for the identification of lung internal nodules in low-dose multi-detector helical Computed Tomography (CT) images was developed in the framework of the MAGIC-5 project. The three modules of our lung CAD system, a segmentation algorithm for lung internal region identification, a multi-scale dot-enhancement filter for nodule candidate selection and a multi-scale neural technique for false positive finding reduction, are described. The results obtained on a dataset of low-dose and thin-slice CT scans are shown in terms of free response receiver operating characteristic (FROC) curves and discussed.

  1. Multi-scale magnetic field intermittence in the plasma sheet

    Directory of Open Access Journals (Sweden)

    Z. Vörös

    2003-09-01

    Full Text Available This paper demonstrates that intermittent magnetic field fluctuations in the plasma sheet exhibit transitory, localized, and multi-scale features. We propose a multifractal-based algorithm, which quantifies intermittence on the basis of the statistical distribution of the "strength of burstiness", estimated within a sliding window. Interesting multi-scale phenomena observed by the Cluster spacecraft include large-scale motion of the current sheet and bursty bulk flow associated turbulence, interpreted as a cross-scale coupling (CSC process.Key words. Magnetospheric physics (magnetotail; plasma sheet – Space plasma physics (turbulence

  2. Coupled numerical approach combining finite volume and lattice Boltzmann methods for multi-scale multi-physicochemical processes

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Li; He, Ya-Ling [Key Laboratory of Thermo-Fluid Science and Engineering of MOE, School of Energy and Power Engineering, Xi' an Jiaotong University, Xi' an, Shaanxi 710049 (China); Kang, Qinjun [Computational Earth Science Group (EES-16), Los Alamos National Laboratory, Los Alamos, NM (United States); Tao, Wen-Quan, E-mail: wqtao@mail.xjtu.edu.cn [Key Laboratory of Thermo-Fluid Science and Engineering of MOE, School of Energy and Power Engineering, Xi' an Jiaotong University, Xi' an, Shaanxi 710049 (China)

    2013-12-15

    A coupled (hybrid) simulation strategy spatially combining the finite volume method (FVM) and the lattice Boltzmann method (LBM), called CFVLBM, is developed to simulate coupled multi-scale multi-physicochemical processes. In the CFVLBM, computational domain of multi-scale problems is divided into two sub-domains, i.e., an open, free fluid region and a region filled with porous materials. The FVM and LBM are used for these two regions, respectively, with information exchanged at the interface between the two sub-domains. A general reconstruction operator (RO) is proposed to derive the distribution functions in the LBM from the corresponding macro scalar, the governing equation of which obeys the convection–diffusion equation. The CFVLBM and the RO are validated in several typical physicochemical problems and then are applied to simulate complex multi-scale coupled fluid flow, heat transfer, mass transport, and chemical reaction in a wall-coated micro reactor. The maximum ratio of the grid size between the FVM and LBM regions is explored and discussed. -- Highlights: •A coupled simulation strategy for simulating multi-scale phenomena is developed. •Finite volume method and lattice Boltzmann method are coupled. •A reconstruction operator is derived to transfer information at the sub-domains interface. •Coupled multi-scale multiple physicochemical processes in micro reactor are simulated. •Techniques to save computational resources and improve the efficiency are discussed.

  3. Multi-scale modeling strategies in materials science

    Indian Academy of Sciences (India)

    The problem of prediction of finite temperature properties of materials poses great computational challenges. The computational treatment of the multitude of length and time scales involved in determining macroscopic properties has been attempted by several workers with varying degrees of success. This paper will review ...

  4. Multi-scale characterization of nanostructured sodium aluminum hydride

    Science.gov (United States)

    NaraseGowda, Shathabish

    instruments were utilized for this work and their data collection and analysis are reported. Quasielastic neutron scattering experiments were conducted at NIST Center for Neutron Research to characterize atomic hydrogen diffusion in bulk and nano-confined NaAlH4. It was observed that upon confinement of NaAlH4, a significantly higher fraction of hydrogen atoms were involved in diffusive motion on the pico-second to nano-second timescales. However, the confinement had no impact on the lattice diffusivities (jump/hopping rates) of atomic hydrogen, indicating that the improved hydrogen release rates were not due to any kinetic destabilization effects. Instead, the investigation strongly suggested thermodynamic destabilization as the major effect of nano-confinement. The local interaction of the metal sites in metal organic frameworks with the infiltrated hydride was studied using extended x-ray absorption spectroscopy technique. The experiments were conducted at Center for Advanced Microstructures and Devices at Louisiana State University. The metal sites were found to be chemically un-altered, hence ruling out any catalytic role in the dehydrogenation at room temperatures. The fractal morphology of NaAlH4 was characterized by ultra-small angle x-ray scattering experiments performed at Argonne National Lab. The studies quantitatively estimated the extent of densification in the course of one desorption cycle. The particle sizes were found to increase two-fold during heat treatment. Also, the nano-confinement procedure was shown to produce dense mass fractals as opposed to pristine NaAlH4, exhibiting a surface fractal morphology. Based on this finding, a new method to identify confined material from un-confined material in nano-composites was developed and is presented. Preliminary results of modeling and correlating multi-scale phenomena using a phase-field approach are also presented as the foundation for future work.

  5. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Santanu Bhattacharya1 Raghavan Varadarajan2. Department of Organic Chemistry, Indian Institute of Science, Bangalore 560 012; Molecular Biophysics Unit, Indian Institute of Science, Bangalore 560 012 ...

  6. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Chemical vapour deposition (CVD); boron carbide nitride nanotubes (BCNTs); BCNT-modified electrode; NO electrooxidation. ... Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, Key Laboratory of Material Chemistry, School of Chemistry and Chemical Engineering, Heilongjiang University, ...

  7. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Chemical Engineering Department, Engineering Faculty, Ferdowsi University of Mashhad, Mashhad, Iran; Department of Chemistry, Simon Fraser University, Burnaby, BC, Canada; School of Chemical Engineering- University College of Engineering-University of Tehran, Tehran, Iran; School of Chemistry- University ...

  8. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    National Initiative on Undergraduate Science (NIUS) Chemistry Programme Fellow, Homi Bhabha Centre for Science Education, Mankhurd, Mumbai, Maharashtra 400 088, India; Department of Chemistry, V. K. Krishna Menon College of Commerce & S. S. Dighe College of Science, Bhandup (E), Mumbai, Maharashtra 400 ...

  9. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Department of Chemistry, Faculty of Science, Prince of Songkla University, Hat Yai, Songkhla, 90112, Thailand; Department of Physics, Faculty of Science and Technology, Thammasat University, Khlong Luang, Pathum Thani, 12120, Thailand; Department of Chemistry, Faculty of Science, Thaksin University, Papayom, ...

  10. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    School of Chemical & Chemical Engineering, Yancheng Institute of Technology, Yancheng 224051, P. R. China; China-Australia Joint Research Center for Functional Molecular Materials, School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, P. R. China; China-Australia Joint Research Center ...

  11. Multi-scale and multi-orientation medical image analysis

    NARCIS (Netherlands)

    Haar Romenij, ter B.M.; Deserno, T.M.

    2011-01-01

    Inspired by multi-scale and multi-orientation mechanisms recognized in the first stages of our visual system, this chapter gives a tutorial overview of the basic principles. Images are discrete, measured data. The optimal aperture for an observation with as little artefacts as possible, is derived

  12. Multi-Scale Pattern Recognition for Image Classification and Segmentation

    NARCIS (Netherlands)

    Li, Y.

    2013-01-01

    Scale is an important parameter of images. Different objects or image structures (e.g. edges and corners) can appear at different scales and each is meaningful only over a limited range of scales. Multi-scale analysis has been widely used in image processing and computer vision, serving as the basis

  13. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Sitansh Sharma1 Purshotam Sharma1 Harjinder Singh1. Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500 032 ...

  14. Chemical and Laser Sciences Division annual report 1989

    International Nuclear Information System (INIS)

    Haines, N.

    1990-06-01

    The Chemical and Laser Sciences Division Annual Report includes articles describing representative research and development activities within the Division, as well as major programs to which the Division makes significant contributions

  15. Impact of Theoretical Chemistry on Chemical and Biological Sciences

    Indian Academy of Sciences (India)

    IAS Admin

    theory as applied to biological systems. ... methods to follow the course of chemical reactions devised by. K Fukui and R .... optimize the structure of organic molecules using classical-em- pirical potential ..... science or engineering dis- ciplines.

  16. Chemical Sciences Division annual report 1994

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-06-01

    The division is one of ten LBL research divisions. It is composed of individual research groups organized into 5 scientific areas: chemical physics, inorganic/organometallic chemistry, actinide chemistry, atomic physics, and chemical engineering. Studies include structure and reactivity of critical reaction intermediates, transients and dynamics of elementary chemical reactions, and heterogeneous and homogeneous catalysis. Work for others included studies of superconducting properties of high-{Tc} oxides. In FY 1994, the division neared completion of two end-stations and a beamline for the Advanced Light Source, which will be used for combustion and other studies. This document presents summaries of the studies.

  17. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Flocoumafen 1 was easily separated into cis and trans forms using flash column chromatography. ... of Medicine, Ewha Womans University, Seoul 158-710, South Korea; Department of Chemistry, Institute for Basic Sciences, College of Natural Sciences, Chungbuk National University, Cheongju 361-763, Chungbuk, Korea ...

  18. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    National Engineering Research Center for Integrated Utilization of Salt Lake Resource, East China University of Science and Technology, Meilong Road 130, Shanghai 200237, China; Van 't Hoff Institute for Molecular Sciences & Amsterdam Center for Multiscale Modeling, University of Amsterdam, 1098 XH Amsterdam, ...

  19. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    LCAE, Département de Chimie, Faculté des Sciences, Université Mohammed Premier, Oujda 60000, Morocco; Institut de Physique de Rennes, UMR 625, Université de Rennes 1, Campus de Beaulieu Bat. 11 A, 263 av. Général Leclerc, 35042 Rennes Cedex, France; Department of Chemistry, University of Science ...

  20. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Department of Clinical Laboratory Science, Third Military Medical University, Gaotanyan Street 30, Shapingba District, Chongqing 400038, P R China; Department of Clinical Biochemistry, Laboratory Sciences, Third Military Medical University, Gaotanyan Street 30, Shapingba District, Chongqing 400038, P R China ...

  1. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Science Education Programmes · Women in Science · Committee on Scientific ... Critical Reviews of important fields and Perspective articles in emerging areas will ... work, mandatory for Rapid Communication, and suggest 2 to 3 names of Referees. ... The Jurisdiction for all disputes concerning submitted articles, published ...

  2. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Tehran University of Medical Sciences, Tehran, Iran; Department of Medicinal Chemistry, Faculty of Pharmacy, Shahid Sadoughi University of Medical Sciences, Yazd, Iran; Department of Medicinal Chemistry, Faculty of Pharmacy and Neuroscience Research Center, Institute of Neuropharmacology, Kerman University of ...

  3. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Xing Hui Zhang1 Fu Long Zhang1 Zhi Yuan Geng2. College of Chemical Engineering, Gansu Lianhe University, Lanzhou 730010, P.R. China; College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, P.R. China ...

  4. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Uling Yang1 Gang Li1 Meifang Hu1 Lingbo Qu1 2. College of Chemistry and Chemical Engineering, Anyang Normal University, Anyang 455 002, People's Republic of China; Chemistry and Chemical Engineering School, Henan University of Technology, Zhengzhou 450 001, People's Republic of China ...

  5. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    CHEN AI-HUA1 MENG SU-CI2 ZHOU KAI1 WANG CONG-CONG1 ZHAO WEI2 WANG AI-JIAN2 QIAN JUN2. School of Chemistry & Chemical Engineering, Yancheng Institute of Technology, Yancheng 224051, People's Republic of China; School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang ...

  6. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    College of Chemical Engineering, Northwest University for Nationalities, Lanzhou, Gansu 730030, People's Republic of China; Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Key Laboratory of Eco-environment-related Polymer Materials; Ministry of Education, Northwest ...

  7. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Dynamic behaviors of chemical concepts in density functional theory such as frontier orbitals (HOMO/LUMO), chemical potential, hardness, and electrophilicity index have been investigated in this work in the context of Bohn-Oppenheimer quantum molecular dynamics in association with molecular conformation changes.

  8. Conceptual Integration of Chemical Equilibrium by Prospective Physical Sciences Teachers

    Science.gov (United States)

    Ganaras, Kostas; Dumon, Alain; Larcher, Claudine

    2008-01-01

    This article describes an empirical study concerning the mastering of the chemical equilibrium concept by prospective physical sciences teachers. The main objective was to check whether the concept of chemical equilibrium had become an integrating and unifying concept for them, that is to say an operational and functional knowledge to explain and…

  9. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Efficient click reaction towards novel sulfonamide hybrids by molecular hybridization strategy as antiproliferative agents ... New Drug Research & Development Center, School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou 450001, China; Collaborative Innovation Center of New Drug Research and Safety ...

  10. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. S Murugesan1 Swastika Ganguly2 Giovanni Maga1. Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi 835 215; DNA Enzymology and Molecular Virology Section, Instituto Di Genetica Molecolare, Pavia, Italy-207-27100 ...

  11. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. S Ramakrishna1 Siladitya Padhi1 U Deva Priyakumar1. Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad 500 032, India ...

  12. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Young Researchers and Elites Club, North Tehran Branch, Islamic Azad University, Tehran 15742, Iran; Department of Chemistry, School of Sciences, Alzahra University, 1993891176, Vanak, Tehran, Iran; Institute of Hydrogen Economy, Energy Research Alliance, International Campus, Universiti Teknologi Malaysia, ...

  13. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. MERVE YESIL1 SONER DONMEZ2 FATMA ARSLAN1. Department of Chemistry, Faculty of Science, Gazi University, 06500, Ankara, Turkey; Bucak School of Health, Mehmet Akif Ersoy University, 15300, Bucak, Burdur, Turkey ...

  14. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Kajal Krishna Rajak1 Sankar Prasad Rath2. Department of Chemistry, Jadavpur University, Calcutta 700 032, India; Department of Inorganic Chemistry, Indian Association for the Cultivation of Science, Calcutta 700 032, India ...

  15. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Groningen Biomolecular Sciences and Biotechnology Institute, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands; Politehnica University of Groningen, Faculty of Engineering in Foreign Languages, Splaiul Independentei 313, Bucharest, Romania ...

  16. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Magdy A H Zahran1 Atef M Ibrahim2. Organic Chemistry Laboratory, Department of Chemistry, Faculty of Science, Menoufiya University, 32511, Egypt; Department of Microbiology and Biotechnology, Genetic Engineering and Biotechnology Institute, Menoufiya University, 32511, Egypt ...

  17. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    , Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru N. Jayaraman, Indian Institute of Science, Bengaluru K C Kumara Swamy, University of Hyderabad, Hyderabad J N Moorthy, Indian Institute of Technology, Kanpur

  18. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Jing-Ping Wang1 Hong-Yu Niu1 Jing-Yang Niu1. Institute of Molecular and Crystal Engineering, School of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475001, PR China ...

  19. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Fang Dong1 Jiang Chenning1 Zhu Ting1 Yang Jinming1. Department of Pharmaceutical Engineering, School of Chemistry and Chemical Engineering, Yancheng Teachers University, 50 Kai Fang Da Dao, Yancheng 224002, Jiangsu, P. R. China ...

  20. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Reza Fareghi-Alamdari1 Mohsen Golestanzadeh1 Farima Agend1 Negar Zekri1. Department of Chemistry and Chemical Engineering, Malek-Ashtar University of Technology, Tehran, 16765-3454, I. R. Iran ...

  1. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Ethers are one of the most prominent compounds among perfumery ... ethyl methyl ether (PEME) is widely used in flavour and fragrance industries. Conventionally, synthesis of PEME involves the use of hazardous and polluting chemicals, ...

  2. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Pyranoindolones; positional isomers; gold catalysis; chemical synthesis; ... for the synthesis of isomeric pyranoindolones was achievedby employing gold(III) ... that three compounds exhibited activitycomparable with the standard cis-platin ( I ...

  3. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    H NMR, 13C NMR, FAB mass and chemical analysis. All final compounds were screened for their antimicrobial activity against some selected bacteria and fungi and antituberculosis study against M. tuberculosis, gave acceptable activity.

  4. Multi Scale Models for Flexure Deformation in Sheet Metal Forming

    Directory of Open Access Journals (Sweden)

    Di Pasquale Edmondo

    2016-01-01

    Full Text Available This paper presents the application of multi scale techniques to the simulation of sheet metal forming using the one-step method. When a blank flows over the die radius, it undergoes a complex cycle of bending and unbending. First, we describe an original model for the prediction of residual plastic deformation and stresses in the blank section. This model, working on a scale about one hundred times smaller than the element size, has been implemented in SIMEX, one-step sheet metal forming simulation code. The utilisation of this multi-scale modeling technique improves greatly the accuracy of the solution. Finally, we discuss the implications of this analysis on the prediction of springback in metal forming.

  5. Formalizing Knowledge in Multi-Scale Agent-Based Simulations.

    Science.gov (United States)

    Somogyi, Endre; Sluka, James P; Glazier, James A

    2016-10-01

    Multi-scale, agent-based simulations of cellular and tissue biology are increasingly common. These simulations combine and integrate a range of components from different domains. Simulations continuously create, destroy and reorganize constituent elements causing their interactions to dynamically change. For example, the multi-cellular tissue development process coordinates molecular, cellular and tissue scale objects with biochemical, biomechanical, spatial and behavioral processes to form a dynamic network. Different domain specific languages can describe these components in isolation, but cannot describe their interactions. No current programming language is designed to represent in human readable and reusable form the domain specific knowledge contained in these components and interactions. We present a new hybrid programming language paradigm that naturally expresses the complex multi-scale objects and dynamic interactions in a unified way and allows domain knowledge to be captured, searched, formalized, extracted and reused.

  6. Nonlinear dynamics of the complex multi-scale network

    Science.gov (United States)

    Makarov, Vladimir V.; Kirsanov, Daniil; Goremyko, Mikhail; Andreev, Andrey; Hramov, Alexander E.

    2018-04-01

    In this paper, we study the complex multi-scale network of nonlocally coupled oscillators for the appearance of chimera states. Chimera is a special state in which, in addition to the asynchronous cluster, there are also completely synchronous parts in the system. We show that the increase of nodes in subgroups leads to the destruction of the synchronous interaction within the common ring and to the narrowing of the chimera region.

  7. Multi scale analysis of ITER pre-compression rings

    Energy Technology Data Exchange (ETDEWEB)

    Park, Ben, E-mail: ben.park@sener.es [SENER Ingeniería y Sistemas S.A., Barcelona (Spain); Foussat, Arnaud [ITER Organization, St. Paul-Lez-Durance (France); Rajainmaki, Hannu [Fusion for Energy, Barcelona (Spain); Knaster, Juan [IFMIF, Aomori (Japan)

    2013-10-15

    Highlights: • A multi-scale analysis approach employing various scales of ABAQUS FEM models have been used to calculate the response and performance of the rings. • We have studied the effects of various defects on the performance of the rings under the operating temperatures and loading that will be applied to the PCRs. • The multi scale analysis results are presented here. -- Abstract: The Pre-compression Rings of ITER (PCRs) represent one of the largest and most highly stressed composite structures ever designed for long term operation at 4 K. Six rings, each 5 m in diameter and 337 mm × 288 mm in cross-section, will be manufactured from S2 fiber-glass/epoxy composite and installed three at the top and three at the bottom of the eighteen D shaped toroidal field (TF) coils to apply a total centripetal pre-load of 70 MN per TF coil. The composite rings will be fabricated with a high content (65% by volume) of S2 fiber-glass in an epoxy resin matrix. During the manufacture emphasis will be placed on obtaining a structure with a very low void content and minimal presence of critical defects, such as delaminations. This paper presents a unified framework for the multi-scale analysis of the composite structure of the PCRs. A multi-scale analysis approach employing various scales of ABAQUS FEM models and other analysis tools have been used to calculate the response and performance of the rings over the design life of the structure. We have studied the effects of various defects on the performance of the rings under the operating temperatures and loading that will be applied to the PCRs. The results are presented here.

  8. Multi-scale symbolic transfer entropy analysis of EEG

    Science.gov (United States)

    Yao, Wenpo; Wang, Jun

    2017-10-01

    From both global and local perspectives, we symbolize two kinds of EEG and analyze their dynamic and asymmetrical information using multi-scale transfer entropy. Multi-scale process with scale factor from 1 to 199 and step size of 2 is applied to EEG of healthy people and epileptic patients, and then the permutation with embedding dimension of 3 and global approach are used to symbolize the sequences. The forward and reverse symbol sequences are taken as the inputs of transfer entropy. Scale factor intervals of permutation and global way are (37, 57) and (65, 85) where the two kinds of EEG have satisfied entropy distinctions. When scale factor is 67, transfer entropy of the healthy and epileptic subjects of permutation, 0.1137 and 0.1028, have biggest difference. And the corresponding values of the global symbolization is 0.0641 and 0.0601 which lies in the scale factor of 165. Research results show that permutation which takes contribution of local information has better distinction and is more effectively applied to our multi-scale transfer entropy analysis of EEG.

  9. Multi-scale simulation for homogenization of cement media

    International Nuclear Information System (INIS)

    Abballe, T.

    2011-01-01

    To solve diffusion problems on cement media, two scales must be taken into account: a fine scale, which describes the micrometers wide microstructures present in the media, and a work scale, which is usually a few meters long. Direct numerical simulations are almost impossible because of the huge computational resources (memory, CPU time) required to assess both scales at the same time. To overcome this problem, we present in this thesis multi-scale resolution methods using both Finite Volumes and Finite Elements, along with their efficient implementations. More precisely, we developed a multi-scale simulation tool which uses the SALOME platform to mesh domains and post-process data, and the parallel calculation code MPCube to solve problems. This SALOME/MPCube tool can solve automatically and efficiently multi-scale simulations. Parallel structure of computer clusters can be use to dispatch the more time-consuming tasks. We optimized most functions to account for cement media specificities. We presents numerical experiments on various cement media samples, e.g. mortar and cement paste. From these results, we manage to compute a numerical effective diffusivity of our cement media and to reconstruct a fine scale solution. (author) [fr

  10. Donated chemical probes for open science.

    Science.gov (United States)

    Müller, Susanne; Ackloo, Suzanne; Arrowsmith, Cheryl H; Bauser, Marcus; Baryza, Jeremy L; Blagg, Julian; Böttcher, Jark; Bountra, Chas; Brown, Peter J; Bunnage, Mark E; Carter, Adrian J; Damerell, David; Dötsch, Volker; Drewry, David H; Edwards, Aled M; Edwards, James; Elkins, Jon M; Fischer, Christian; Frye, Stephen V; Gollner, Andreas; Grimshaw, Charles E; IJzerman, Adriaan; Hanke, Thomas; Hartung, Ingo V; Hitchcock, Steve; Howe, Trevor; Hughes, Terry V; Laufer, Stefan; Li, Volkhart Mj; Liras, Spiros; Marsden, Brian D; Matsui, Hisanori; Mathias, John; O'Hagan, Ronan C; Owen, Dafydd R; Pande, Vineet; Rauh, Daniel; Rosenberg, Saul H; Roth, Bryan L; Schneider, Natalie S; Scholten, Cora; Singh Saikatendu, Kumar; Simeonov, Anton; Takizawa, Masayuki; Tse, Chris; Thompson, Paul R; Treiber, Daniel K; Viana, Amélia Yi; Wells, Carrow I; Willson, Timothy M; Zuercher, William J; Knapp, Stefan; Mueller-Fahrnow, Anke

    2018-04-20

    Potent, selective and broadly characterized small molecule modulators of protein function (chemical probes) are powerful research reagents. The pharmaceutical industry has generated many high-quality chemical probes and several of these have been made available to academia. However, probe-associated data and control compounds, such as inactive structurally related molecules and their associated data, are generally not accessible. The lack of data and guidance makes it difficult for researchers to decide which chemical tools to choose. Several pharmaceutical companies (AbbVie, Bayer, Boehringer Ingelheim, Janssen, MSD, Pfizer, and Takeda) have therefore entered into a pre-competitive collaboration to make available a large number of innovative high-quality probes, including all probe-associated data, control compounds and recommendations on use (https://openscienceprobes.sgc-frankfurt.de">https://openscienceprobes.sgc-frankfurt.dehttps://openscienceprobes.sgc-frankfurt.de/">/). Here we describe the chemical tools and target-related knowledge that have been made available, and encourage others to join the project. © 2018, Müller et al.

  11. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Editorial Office. Indian Academy of Sciences, C V Raman Avenue Sadashivanagar, P.B. No. 8005, Bengaluru 560 080, India Telephone: (080) 2361 2546, 2361 2943. Telefax: 91-80-2361 6094 e-mail: chemsci@ias.ac.in. Website: www.ias.ac.in/chemsci ...

  12. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Abdolvahab Seif1 R Bagherzadeh2 Moein Goodarzi3 Khaled Azizi1. Department of Chemistry, Faculty of Science, University of Kurdistan, Sanandaj, Iran; Department of Engineering, Aliabad Katoul Branch, Islamic Azad University, Aliabad Katoul, Golestan, Iran; Department of Chemistry, Institute for Advanced Studies in ...

  13. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Mohammad Sadiq1 Muhammad Ali1 Rashid Iqbal1 Khalid Saeed1 Aimal Khan1 Muhammad Naveed Umar1 Haroon Ur Rashid2. Department of Chemistry, University of Malakand, Chakdara, Dir (L), Khyber Pakhtunkhwa, Pakistan; Department of Chemistry, Sarhad University of Science and Information Technology, ...

  14. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Indian Academy of Sciences. Home · About IASc · History · Memorandum of Association · Role of the Academy · Statutes · Council · Raman Chair · Jubilee Chair · Academy – Springer Nature chair · Academy Trust · Contact details · Office Staff · Office complaint redressal committee · Positions Available · Citizens Charter ...

  15. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    A theoretical study of the regio- and stereoselectivities of the 1,3-dipolar cycloaddition reaction between methyl crotonate and pyrroline-1-oxide has been carried out ... (LS3ME) Université Mohammed V-Agdal Faculté des Sciences, BP 1014 Rabat, Maroc; Laboratoire de Synthèse Organique, Organomtallique et Théorique.

  16. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    DD should be arranged in favour of "Indian Academy of Sciences" payable at Bengaluru. For details, contact: Springer Distribution Centre GmbH. Customer Service Journals Haberstrasse 7, D-69126 Heidelberg Germany. Email: subscriptions@springer.com. For the Americas (North, South, Central and the Caribbean):

  17. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Fellowship · Fellows · Women Fellows · Deceased Fellows · Deceased women Fellows · Honorary Fellows · Deceased Honorary Fellows · Repository of Publications of Fellows · Oral History Archives · Associateship · Journals · Overview · Bulletin of Materials Science · Journal of Astrophysics and Astronomy · Journal of ...

  18. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Calles 60 y 119 s/n, B1904AAN La Plata, Argentina; Department of Environmental Science, Cà Foscari University, Dorsoduro 2137, 30123 Venice, Italy; Centro de Investigación y Desarrollo en Ciencias Aplicadas ``Dr. Jorge J. Ronco” (CINDECA), Departamento de Química, Facultad de Ciencias Exactas, Universidad ...

  19. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... Mahatma Gandhi-Doerenkamp Center, Bharathidasan University, Tiruchirappalli, Tamil Nadu 620 024, India; Present Address: Post Doctoral Fellow, Center for Marine Microbiology, South China Sea Institute of Oceanology, Chinese Academy of Sciences, Guangzhou 510301, China; Institut de Ciencia Molecular (ICMol), ...

  20. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Avinash Patil1 Swastika Ganguly2 Sanjay Surana3. Smt. S.S. Patil College of Pharmacy, Chopda 425 107; Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi 835 215; R.C. Patel College of Pharmacy, Shirpur 425 405 ...

  1. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Chemistry Department, Faculty of Science, El-Azhar University, Cairo 11787, Egypt; Drug Exploration and Development Chair (DEDC), College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia; Applied Organic Chemistry Department, National Research Centre, Dokki, Cairo 12622, Egypt; Research Unit, ...

  2. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    The antibacterial and antifungal screens of the synthesized compounds were performed in vitro by the filter paper disc diffusion method and the poisoned food ... Department of Chemistry, Rajshahi University of Engineering and Technology, Rajshahi 6204, Bangladesh; Department of Life Science and Biotechnology, ...

  3. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. L Ramajo1 R Parra1 M Reboredo1 M Castro1. Institute of Research in Materials Science and Technology (INTEMA), (CONICET - University of Mar del Plata), Juan B Justo 4302 (B7608FDQ), Mar del Plata, Argentina ...

  4. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Density functional theory calculations of charge transport properties of 'plate-like' coronene topological structures ... Department of Architecture and Environment Engineering, SichuanVocational and Technical College, Suining, Sichuan 629000, China; College of Chemistry and Material Science, Sichuan Normal University, ...

  5. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. Mohsen Lashgari1 2 Davood Matloubi1. Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan 45137-66731, Iran; Centre for Climate Change and Global Warming: Hydrogen and Fuel Cell Laboratory, Zanjan 45137-66731, Iran ...

  6. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Growth and decay of large fluctuations far from equilibrium. Shrabani Sen Syed Shahed ... Riaz2 Deb Shankar Ray1. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032; Department of Chemistry, Belur Ramakrishna Mission Vidyamandira, Belur, Howrah 711 202 ...

  7. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. P CHAKRABORTY1 S K MANDAL2 S C ROY1. Department of Organic Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032, India; Department of Chemistry, Saldiha College, Saldiha, Bankura 722 173, India ...

  8. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. F G Pazzona1 B J Borah1 P Demontis2 G B Suffritti2 S Yashonath1 3. Solid State and Structural Chemistry Unit,; Dipartimento di Chimica, Università di Sassari, Via Vienna 2 I-07100 Sassari, Italy; Center for Condensed Matter Theory, Indian Institute of Science, Bangalore 560 012 ...

  9. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    This needs extra chemical information of which pairs are bonded. The new definition of complete basis of non-redundant valence internal coordinates helps to identify the bonded pairs effectively without extra information. The hydrogen bonded water clusters (H2O), n = 2-6, methane dimer and methane-water complex are ...

  10. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Polyindole was synthesized by chemical oxidative polymerization using citric acid as a dopant. The synthesized polymer was well characterized by various spectroscopic techniques like FT-IR, XRD, FESEM, etc. The XRD pattern confirms the partially crystalline nature of polyindole. The FESEM images of polyindole ...

  11. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    We describe a facile growth of chain-like Au nanostructures and their spontaneous transformation to multi-twined nanostructure using a mild reducing agent bisphenol A (BPA). The growth Au nanostructures involves the chemical reduction of HAuCl4 by BPA in the presence of cetyltrimethylammonium bromide (CTAB) as ...

  12. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Study of multi-site chemical exchange in solution state by NMR: 1D .... based theoretical studies on the adsorption behaviour of (S)-Phenylsuccinic acid on silver .... Facile synthesis of novel benzotriazole derivatives and their antibacterial activities .... for corrosion control of carbon steel in nearly neutral aqueous environment.

  13. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Abstract. The structure and coordination chemistry of boron porphyrin complexes B2OX2 (TYPP) (X = OH, F; Y = Cl, CH3) in connection with its chemical reactivity are analyzed at ab initio density functional theory B3LYP/6-31G∗ and restricted Hartree-Fock RHF/6-31G∗ levels of theory. Global reactivity and local selectivity ...

  14. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Keywords. Hardness; softness; hard & soft acids bases (HSAB); principle of maximum hardness (PMH) density functional theory (DFT). Abstract. The concept of chemical hardness is reviewed from a personal point of view. Author Affiliations. Ralph G Pearson1. Chemistry Department, University of California, Santa Barbara, ...

  15. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Time-dependent density functional theory (TDDFT)was used to assign the electronic absorption bands observed experimentally. Pyridine derivative showed two bands at shorter λmax compared to the others, both experimentally and theoretically. The NMR chemical shifts were computed for protons and carbons using GIAO ...

  16. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    ... YU1 JUAN QIN2 JIAQI ZHANG1 FULIN CHENG1 WENLIANG WU1. College of Chemical Engineering, Nanjing Tech University, Nanjing 210009, People's Republic of China; Technology and Finance Service Center of Jiangsu Province, Productivity Center of Jiangsu Province, Nanjing 210042, People's Republic of China ...

  17. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Author Affiliations. P Natarajan1 P Paul1 2 T Dhanasekaran1 H Prakash1. Department of Inorganic Chemistry and National Centre for Ultrafast Processes, University of Madras, Chennai 600 025, India; Catalysis Division, Central Salt and Marine Chemicals Research Institute, Bhavnagar 364 002, India ...

  18. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Inorganic Volume 113 Issue 4 August 2001 pp 275-284 ... Chemical analysis of the complex salt obtained indicates the formula, K[In(C2O4)2] 3H2O. Thermal decomposition studies show that the compound ... Bio-inorganic Chemistry Laboratories, School of Chemistry, Andhra University, Visakhapatnam 530 003, India ...

  19. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    adamantan-2-ylidene)benzohydrazide followed by the quantum chemical calculations at the DFT level of theory have identified four stable conformers of this potential antibacterial agent in solution: one “central” cis- and three (“central”, “left” and “right”) ...

  20. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    The oxazole and indole based heterocyclic photochromic fulgides were synthesized from their corresponding fulgenic acid derivatives by clay catalysed microwave irradiation methodology. Improved yields of fulgides were observed by the microwave irradiation method as compared other chemical methods employed so far ...