DFT and Position of Cl Substitution (PCS) Methods Studies on n-Octanol/water Partition Coefficients (lgK_(ow)) and Aqueous Solubility (–lgS_w) of All PCDD Congeners

Optimized calculations of 75 PCDDs and their parent DD were carded out at the B3LYP/6-31G＊ level by density functional theory （DFT） method. The structural parameters were obtained and significant correlation between the C1 substitution position and some structural parameters was found. Consequently, the number of C1 substitution positions was taken as theoretical descriptors to establish two novel QSPR models for predicting lgKow and -lgSw of all PCDD congeners. The two models achieved in this work contain two variables （Na and Nβ）, of which r = 0.9312, 0.9965 and SD = 0.27, 0.12 respectively, and t values are all large. The variation inflation factors （VIF） of variables in the two models herein are both less than 5.0, suggesting high accuracy of the lgKow and -lgSw predicting models, and the results of cross-validation test also show that the two models exhibit optimum stability and good predictive power. By comparison, the correlation and predictive ability of the present work are more advantageous than those obtained using semi-empirical AM1 and GC-RI methods.

Space decomposition based parallelization solutions for the combined finiteediscrete element method in 2D

The combined finiteediscrete element method （FDEM） belongs to a family of methods of computationalmechanics of discontinua. The method is suitable for problems of discontinua, where particles aredeformable and can fracture or fragment. The applications of FDEM have spread over a number of disciplinesincluding rock mechanics, where problems like mining, mineral processing or rock blasting canbe solved by employing FDEM. In this work, a novel approach for the parallelization of two-dimensional（2D） FDEM aiming at clusters and desktop computers is developed. Dynamic domain decompositionbased parallelization solvers covering all aspects of FDEM have been developed. These have beenimplemented into the open source Y2D software package and have been tested on a PC cluster. Theoverall performance and scalability of the parallel code have been studied using numerical examples. Theresults obtained confirm the suitability of the parallel implementation for solving large scale problems. 2014 Institute of Rock and Soil Mechanics, Chinese Academy of Sciences. Production and hosting byElsevier B.V. All rights reserved.

A one-dimensional polynomial chaos method in CFD–Based uncertainty quantification for ship hydrodynamic performance

A one-dimensional non-intrusive Polynomial Chaos （PC） method is applied in Uncertainty Quantification （UQ） studies for CFD-based ship performances simulations. The uncertainty properties of Expected Value （EV） and Standard Deviation （SD） are evaluated by solving the PC coefficients from a linear system of algebraic equations. The one-dimensional PC with the Legendre polynomials is applied to： （1） stochastic input domain and （2） Cumulative Distribution Function （CDF） image domain, allowing for more flexibility. The PC method is validated with the Monte-Carlo benchmark results in several high-fidelity, CFD-based, ship UQ problems, evaluating the geometrical, operational and environmental uncertainties for the Delft Catamaran 372. Convergence is studied versus PC order P for both EV and SD, showing that high order PC is not necessary for present applications. Comparison is carried out for PC with/without the least square minimization when solving the PC coefficients. The least square minimization, using larger number of CFD samples, is recommended for current test cases. The study shows the potentials of PC method in Robust Design Optimization （RDO） and Reliability-Based Design Optimization （RBDO） of ship hydrodynamic performances.