iPhoneAlle anzeigen
iPhone 11iPhone 11 ProiPhone 11 Pro MaxiPhone 12iPhone 12 ProiPhone 12 Pro MaxiPhone 12 miniiPhone 13iPhone 13 ProiPhone 13 Pro MaxiPhone 13 miniiPhone 14iPhone 14 PlusiPhone 14 ProiPhone 14 Pro MaxiPhone 15iPhone 15 PlusiPhone 15 ProiPhone 15 Pro MaxiPhone 16iPhone 16 PlusiPhone 16 ProiPhone 16 Pro MaxiPhone 16eiPhone 8iPhone 8 PlusiPhone SE 2020iPhone SE 2022iPhone XiPhone XRiPhone XSiPhone XS Max
Galaxy A-SerieAlle anzeigen
Galaxy A12Galaxy A13Galaxy A13 5GGalaxy A14Galaxy A15Galaxy A16Galaxy A17 5GGalaxy A20eGalaxy A21Galaxy A22Galaxy A23Galaxy A24Galaxy A25Galaxy A26 5GGalaxy A32Galaxy A33Galaxy A34Galaxy A35Galaxy A36 5GGalaxy A37Galaxy A40Galaxy A41Galaxy A42Galaxy A50Galaxy A51Galaxy A52Galaxy A53Galaxy A54Galaxy A55Galaxy A56 5GGalaxy A57 5GGalaxy A70Galaxy A71Galaxy A72
Redmi SeriesAlle anzeigen
Redmi 10Redmi 13CRedmi 15 5GRedmi Note 10Redmi Note 10 ProRedmi Note 11Redmi Note 11 ProRedmi Note 11 Pro Plus 5GRedmi Note 11sRedmi Note 12Redmi Note 12 5GRedmi Note 12 ProRedmi Note 12 Pro 5GRedmi Note 12 Pro PlusRedmi Note 13Redmi Note 13 5GRedmi Note 13 ProRedmi Note 13 Pro PlusRedmi Note 14Redmi Note 14 Pro PlusRedmi Note 15Redmi Note 15 5GRedmi Note 15 ProRedmi Note 15 Pro 5GRedmi Note 15 Pro Plus 5GRedmi Note 8Redmi Note 8 ProRedmi Note 9Redmi Note 9 Pro
- Startseite
Bücher Englische Bücher Wissen & Bildung Naturwissenschaft, Medizin, Informatik, Technik Physik & Astronomie Thermodynamik Novel Acceleration Methods and Improved Transition State Finding Approaches for the Automatic Exploration of Reaction Networks
Derzeit nicht verfügbar
Handgeprüfte Gebrauchtware
Bis zu 50 % günstiger als neu
Der Umwelt zuliebe
Novel Acceleration Methods and Improved Transition State Finding Approaches for the Automatic Exploration of Reaction Networks
Lukas Krep (Taschenbuch, Englisch)
★★★★★
☆☆☆☆☆ Keine Bewertungen vorhanden
Optischer Zustand
Beschreibung
Reaction models are important for many engineering tasks, such as the optimization of internal combustion engines or production lines in the chemical industry.
The automated reaction space exploration method ChemTraYzer attempts to alleviate the often time-consuming reaction model development process. ChemTraYzer uses reactive Molecular Dynamics (rMD) simulations to find the underlying reactions… of the reaction process. Coupling the rMD output to quantum-mechanical reoptimizations of reactant, product and transition state (TS) geometries and to transition state theory, allows ChemTraYzer to produce kinetic and thermochemical data with the low uncertainties,which are required for many reaction model applications. In this thesis, I address two major issues of the ChemTraYzer method. First, I introduce two acceleration techniques for the rMD simulations, the pressure-accelerated Dynamics (pAD) and ChemTraYzer-Temperature-Accelerated Dynamics (ChemTraYzer-TAD) methods, to extend the applicability of rMD to reaction processes that occur on longer time scales than the nanosecond. The acceleration techniques are designed to work with minimal a-priori knowledge of the reaction systems, as they are meant for the exploration of unknown reaction space. With the pAD method, I describe a methodology to choose elevated simulation pressure and temperature to speed up the occurrence of reaction events without simulating a biased reaction network.
ChemTraYzer-TAD is a progression of the pAD method. ChemTraYzer-TAD allows for higher simulation temperatures than pAD and allows for high boost factors of 108 as demonstrated in our ChemTraYzer-TAD case study. Both methods are applied to case studies of low-temperature ignition reaction processes. Second, I improve the performance of the automatic TS searches, which are a bottleneck in the ChemTraYzer methodology, by introducing a recovery method for failed TS searches. Our new recovery method improves the overall TS search success rate by up to 10 percentage points to a total of 48%. Finally, I demonstrate the practical usability of ChemTraYzer for automated reaction space exploration using case studies of chlorinated dibenzofurane formation and decomposition processes. Dieses Produkt haben wir gerade leider nicht auf Lager.
Handgeprüfte Gebrauchtware
Bis zu 50 % günstiger als neu
Der Umwelt zuliebe
Technische Daten
Erscheinungsdatum
24.03.2023
Sprache
Englisch
EAN
9783958864801
Herausgeber
Verlag Günter Mainz
Serien- oder Bandtitel
Aachener Beiträge zur Technischen Thermodynamik
Sonderedition
Nein
Autor
Lukas Krep
Seitenanzahl
222
Einbandart
Taschenbuch
Einbandart Details
Paperback
-.-
★★★★★
☆☆☆☆☆ Leider noch keine Bewertungen
Leider noch keine Bewertungen
Sicher bei rebuy kaufen
Schreib die erste Bewertung für dieses Produkt!
Wenn du eine Bewertung für dieses Produkt schreibst, hilfst du allen Kund:innen, die noch überlegen, ob sie das Produkt kaufen wollen. Vielen Dank, dass du mitmachst!
Sicher bei rebuy kaufen