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Process Simulation of Technical Precipitation Processes - The Influence of Mixing

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ISBN: 9783731507352 Year: Pages: XXIII, 209 p. DOI: 10.5445/KSP/1000076187 Language: ENGLISH
Publisher: KIT Scientific Publishing
Subject: Chemical Engineering
Added to DOAB on : 2019-07-28 18:37:01
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This work develops and shows up methods to tackle multi-scale challenges in particle formation during precipitation crystallization. Firstly, molecular, micro- and meso-scale interactions in confined impinging jet mixers are investigated and simulatively predicted. Secondly, to build up on developed methods, macroscale as present for instance in stirred tank reactors is added to the considerations.

Speicherbedarf und dessen Auswirkungen auf die Energiewirtschaft bei Umsetzung der politischen Ziele zur Energiewende

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Book Series: Produktion und Energie / Karlsruher Institut für Technologie, Institut für Industriebetriebslehre und industrielle Produktion u. Deutsch-Französisches Institut für Umweltforschung ISSN: 21942404 ISBN: 9783731503415 Year: Volume: 9 Pages: XVI, 242 p. DOI: 10.5445/KSP/1000045528 Language: GERMAN
Publisher: KIT Scientific Publishing
Subject: Business and Management
Added to DOAB on : 2019-07-30 20:01:57
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Increasing integration of renewable energy sources is transforming the current powergeneration structure. This challenges policy makers, system operators, and also established energy system simulation tools. We developed a dynamic bottom-up model of the German electricity market to analyze the effects of high-resolution wind energy generation.

Advances in Computer Simulation Studies on Crystal Growth

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ISBN: 9783038973560 9783038973577 Year: Pages: 206 DOI: 10.3390/books978-3-03897-357-7 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General)
Added to DOAB on : 2018-11-16 11:51:21
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Crystals are indispensable in technology, nature, and our daily lives. For example, cooking uses many kinds of crystallized products, such as salt, sugar, and fat crystals; electronic devices contain semiconductor crystals; living organisms produce mineral crystals to maintain biological processes; and snow and ice crystals play a crucial role in climate change. For these and other topics related to crystals, an especially important area of research is crystal growth. Computer simulations of crystal growth have become increasingly important as a result of rapid increases in available computing power. Computer simulations can analyze and predict various aspects of crystal growth, including molecular-scale growth and nucleation mechanisms, the structure and dynamics of surfaces and interfaces, and pattern formation. This book presents state-of-the-art research and reviews of computer simulation studies on crystal growth for hard-sphere particles, organic molecules, ice, and functional materials. The studies use a variety of simulation methodologies, including molecular simulations, first-principles simulations, continuum simulations, and multiscale simulations. This book will interest graduate students and researchers in crystal growth science and technology and will provide a helpful reference for scientists who want to familiarize themselves with computer simulations of crystal growth.

Molecular Modeling in Drug Design

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ISBN: 9783038976141 Year: Pages: 220 DOI: 10.3390/books978-3-03897-615-8 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General) --- Science (General)
Added to DOAB on : 2019-04-05 10:34:31
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This book is a printed edition of the Special Issue Molecular Modeling in Drug Design that was published in Molecules

Keywords

hyperlipidemia --- squalene synthase (SQS) --- molecular modeling --- drug discovery --- Traditional Chinese Medicine --- molecular dynamics simulation --- biophenols --- natural compounds --- amyloid fibrils --- Alzheimer’s disease --- ligand–protofiber interactions --- adhesion --- FimH --- rational drug design --- molecular dynamics --- molecular docking --- ligand binding --- EphA2-ephrin A1 --- PPI inhibition --- interaction energy --- in silico screening --- adenosine --- boron cluster --- adenosine receptors --- AR ligands --- aggregation --- promiscuous mechanism --- human ecto-5?-nucleotidase --- virtual screening --- enzymatic assays --- turbidimetry --- dynamic light scattering --- docking --- solvent effect --- binding affinity --- scoring function --- molecular dynamics --- target-focused pharmacophore modeling --- density-based clustering --- structure-based drug design --- AutoGrid --- grid maps --- probe energies --- method development --- steered molecular dynamics --- all-atom molecular dynamics simulation --- resultant dipole moment --- mechanical stability --- protein-peptide interactions --- molecular dynamics --- proteins --- molecular recognition --- protein protein interactions --- artificial intelligence --- deep learning --- neural networks --- property prediction --- quantitative structure-activity relationship (QSAR) --- quantitative structure-property prediction (QSPR) --- de novo design --- adenosine receptor --- metadynamics --- extracellular loops --- allosterism --- molecular dynamics --- cosolvent molecular dynamics --- drug design --- fragment screening --- docking

Computational Methods of Multi-Physics Problems

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ISBN: 9783039214174 / 9783039214181 Year: Pages: 128 DOI: 10.3390/books978-3-03921-418-1 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Technology (General) --- General and Civil Engineering
Added to DOAB on : 2019-12-09 11:49:15
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This book offers a collection of six papers addressing problems associated with the computational modeling of multi-field problems. Some of the proposed contributions present novel computational techniques, while other topics focus on applying state-of-the-art techniques in order to solve coupled problems in various areas including the prediction of material failure during the lithiation process, which is of major importance in batteries; efficient models for flexoelectricity, which require higher-order continuity; the prediction of composite pipes under thermomechanical conditions; material failure in rock; and computational materials design. The latter exploits nano-scale modeling in order to predict various material properties for two-dimensional materials with applications in, for example, semiconductors. In summary, this book provides a good overview of the computational modeling of different multi-field problems.

Recent Progress in Solid Dispersion Technology

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ISBN: 9783039215010 / 9783039215027 Year: Pages: 204 DOI: 10.3390/books978-3-03921-502-7 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Biology
Added to DOAB on : 2019-12-09 11:49:15
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Amorphous solid dispersion (ASD) is a powerful formulation technology to improve oral absorption of poorly soluble drugs. Despite their being in existence for more than half a century, controlling ASD performance is still regarded as difficult because of ASD’s natural non-equilibrium. However, recent significant advances in ASD knowledge and technology may enable a much broader use of ASD technology. This Special Issue, which includes 3 reviews and 6 original articles, focuses on recent progresses in ASD technology in hopes of helping to accelerate developmental studies in the pharmaceutical industry. In striving for a deep understanding of ASD non-equilibrium behavior, the Special issue also delves into and makes progress in the theory of soft-matter dynamics.

Emerging Marine Biotoxins

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ISBN: 9783039215133 / 9783039213498 Year: Pages: 206 DOI: 10.3390/books978-3-03921-349-8 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Biology
Added to DOAB on : 2019-12-09 11:49:15
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The emergence of marine and freshwater toxins in geographical areas where they have never been reported before is a concern due to the considerable impact on (sea)food contamination, and consequently, on public health. Several groups of marine biotoxins, in particular tetrodotoxins, ciguatoxins, and palytoxins, are included among the relevant marine biotoxins that have recently emerged in several coastal areas. A similar situation has been observed in freshwater, where cyanobacterial toxins, such as microcystins, could end up in unexpected areas such as the estuaries where shellfish are cultivated. Climate change and the increased availability of nutrients have been considered as the key factors in the expansion of all of these toxins into new areas; however, this could also be due to more intense biological invasions, more sensitive analytical methods, or perhaps even an increased scientific interest in these natural contaminations. The incidences of human intoxications due to the consumption of seafood contaminated with these toxins have made their study an important task to accomplish in order to protect human health. This Special Issue has a focus on a wide variety of emerging biotoxin classes and techniques to identify and quantify them.

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