Bayesian calibration of model coefficients for a simulation of flow over porous material involving SVM classification

In this contribution the identification of the model coefficients of a novel turbulent flow model over porous media is concerned. The flow is modeled with a volume and Reynolds averaged compressible Navier-Stokes equations approach. The main focus of this contribution is to calibrate the model coefficients starting from expert prior knowledge by incorporating DNS data of the velocity field and the Reynolds stresses. For the inverse problem general Polynomial Chaos Expansions (gPCE) based surrogate model was used. To avoid the identification of nonphysical coefficient setups, these parametric regions were filtered out by identifying a decision boundary by the support vector machine binary classification. The machinery of the Markov Chain Monte Carlo (MCMC) was used for the data assimilation combined with a nonlinear Minimum Mean Square Estimator (MMSE) for speeding up the convergence of the random walk of the MCMC. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Make life simple: unleash the full power of the parallel tempering algorithm

We introduce a new update scheme to systematically improve the efficiency of parallel tempering simulations. We show that, by adapting the number of sweeps between replica exchanges to the canonical autocorrelation time, the average round-trip time of a replica in temperature space can be significantly decreased. The temperatures are not dynamically adjusted as in previous attempts but chosen to yield a 50% exchange rate of adjacent replicas. We illustrate the new algorithm with results for the Ising model in two and the Edwards-Anderson Ising spin glass in three dimensions.     

Phosphonic systems. Part 15. Addition of diethyl prop-2-enylphosphonate to aldehydes: Fragmentation vs. isomerization of kinetic products

Lithiated diethyl prop-2-enylphosphonate adds to an aliphatic or an aromatic aldehyde, yielding a diastereomeric mixture of the kinetically controlled α-adduct. Upon warming, these adducts decompose back to starting materials to give finally the thermodynamically controlled γ-adducts, or undergo fragmentation to diethyl phosphate and (E) dienes. The distribution of the first product between these two pathways is a function of the aldehyde (aromatic vs. aliphatic) and of steric interactions operating within the two diastereomers of the adduct.     

Organische Chemie 2002

Die enantioselektive Synthese bleibt zentrales Thema in metallorganischen, metallfreien and bioorganischen Transformationen sowie in der industriellen organischen Chemie. Glanzpunkte zielmolekülorientierter Synthesechemie waren ein Zugang zu C₆₀, die Route zum Diazonamid A und die Totalsynthese von Vinblastin. Mit „Pyrrolysin”︁ wurde die 22. proteinogene Aminosäure entdeckt. Trotz der immer höheren Zahl an Testsubstanzen besteht in der medizinischen Chemie ein Engpass an klinisch erfolgreichen Wirkstoffen.