Banbara  Mutsunori  Inoue  Katsumi  Kaufmann  Benjamin  Okimoto  Tenda  Schaub  Torsten  Soh  Takehide  Tamura  Naoyuki  Wanko  Philipp 《Annals of Operations Research》2019,275(1):3-37

Annals of Operations Research - Answer Set Programming (ASP) is an approach to declarative problem solving, combining a rich yet simple modeling language with high performance solving capacities....  相似文献   

    

Andrew R. McCluskey  James Grant  Adam R. Symington  Tim Snow  James Doutch  Benjamin J. Morgan  Stephen C. Parker  Karen J. Edler 《Journal of Applied Crystallography》2019,52(3):665-668

Classical molecular dynamics simulations are a common component of multi‐modal analyses of scattering measurements, such as small‐angle scattering and diffraction. Users of these experimental techniques often have no formal training in the theory and practice of molecular dynamics simulation, leading to the possibility of these simulations being treated as a `black box' analysis technique. This article describes an open educational resource (OER) designed to introduce classical molecular dynamics to users of scattering methods. This resource is available as a series of interactive web pages, which can be easily accessed by students, and as an open‐source software repository, which can be freely copied, modified and redistributed by educators. The topics covered in this OER include classical atomistic modelling, parameterizing interatomic potentials, molecular dynamics simulations, typical sources of error and some of the approaches to using simulations in the analysis of scattering data.  相似文献   

    

Boodsarin Sawatlon  Dr. Matthew D. Wodrich  Dr. Benjamin Meyer  Alberto Fabrizio  Prof. Clémence Corminboeuf 《ChemCatChem》2019,11(16):4096-4107

The speed and precision of machine-learning (ML) techniques in determining quantum chemical properties has resulted in a considerable computational speed up in comparison to traditional quantum chemical methods, and now allows a desired property of thousands of molecules to be assessed virtually instantaneously. The large databases that result from employing ML can, in turn, be mined with the goal of uncovering relationships that may be missed through more commonly used small scale screening procedures. Due to its prominent place in chemistry, catalysis represents a particularly fruitful playground, where drawing connections between the quantum chemical properties of catalysts and their overall catalytic performance may lead to the identification of new, highly functional species. In this spirit, we previously trained ML models to predict the performance of 18000 prospective catalysts for a Suzuki coupling reaction using molecular volcano plots. Here, we apply concepts from big data to probe a type of “C−C cross-coupling genome” that explores results from many different named cross-coupling reactions. The use of interactive dimensionality-reducing data-clustering maps facilitates the identification of relationships between the thermodynamics of different catalysts and the chemical properties of their constituent metal and ligands. Analyzing large numbers of species in this manner leads to the identification of not only unexpected catalysts that have thermodynamically ideal profiles to catalyze C−C cross-coupling reactions, but also reveals a wealth of interesting chemical trends regarding the influence played by different metals and ligands, as well as their unique combinations.  相似文献   

    

Dr. Linghao Yan  Ilona Pohjavirta  Benjamin Alldritt  Prof. Peter Liljeroth 《Chemphyschem》2019,20(18):2297-2300

On-surface metal-organic coordination provides a promising way for synthesizing different two-dimensional lattice structures that have been predicted to possess exotic electronic properties. Using scanning tunneling microscopy (STM) and spectroscopy (STS), we studied the supramolecular self-assembly of 9,10-dicyanoanthracene (DCA) molecules on the Au(111) surface. Close-packed islands of DCA molecules and Au-DCA metal-organic coordination structures coexist on the Au(111) surface. Ordered DCA₃Au₂ metal-organic networks have a structure combining a honeycomb lattice of Au atoms with a kagome lattice of DCA molecules. Low-temperature STS experiments demonstrate the presence of a delocalized electronic state containing contributions from both the gold atom states and the lowest unoccupied molecular orbital of the DCA molecules. These findings are important for the future search of topological phases in metal-organic networks combining honeycomb and kagome lattices with strong spin-orbit coupling in heavy metal atoms.  相似文献   

    

Benjamin Lamm  Lite Zhou  Dr. Pratap Rao  Dr. Morgan Stefik 《ChemSusChem》2019,12(9):1916-1924

Bismuth vanadate (BiVO₄) is promising for solar-assisted water splitting. The performance of BiVO₄ is limited by charge separation for >70 nm films or by light harvesting for <700 nm films. To resolve this mismatch, host–guest architectures use thin film coatings on 3D scaffolds. Recombination, however, is exacerbated at the extended host–guest interface. Underlayers are used to limit this recombination with a host-underlayer-guest series. Such underlayers consume precious pore volume where typical SnO₂ underlayers are optimized with 65–80 nm. In this study, conformal and ultrathin SnO₂ underlayers with low defect density are produced by atomic layer deposition (ALD). This shifts the optimized thickness to just 8 nm with significantly improved space efficiency. The materials chemistry thus determines the dimension optimization. Lastly, host–guest architectures are shown to have an applied bias photon-to-charge efficiency of 0.71 %, a new record for a photoanode absorber prepared by ALD.  相似文献   

    

Lei Bai  Dr. Felipe Polo-Garzon  Dr. Zhenghong Bao  Dr. Si Luo  Benjamin M. Moskowitz  Dr. Hanjing Tian  Dr. Zili Wu 《ChemCatChem》2019,11(8):2107-2117

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Mary A. Gilliam  Susan A. Farhat  Graham E. Garner  Barrack P. Stubbs  Benjamin B. Peterson 《Plasma Processes and Polymers》2019,16(7)

The plasma deposition behavior of hexamethyldisiloxane (HMDSO) and decamethylcyclopentasiloxane (D5) is investigated for an atmospheric pressure plasma jet. The energy‐deficient and monomer‐deficient domains are revealed by normalized parameters and no significant difference between HMDSO and D5 is observed. The results are supported by Fourier‐transform infrared spectroscopy (FTIR) and X‐ray photoelectron spectroscopy. The data is also evaluated using an Arrhenius‐type equation and an empirical equation reported in the literature, but the correlation is not as good as the normalized parameters. Changes in Si–O–Si bonding arrangements are analyzed by deconvolution of the FTIR absorbance band, showing an increase in porous cage structures with higher normalized energy input.  相似文献   

    

Renato Rogosic  Joseph W. Lowdon  Benjamin Heidt  Hanne Diliën  Kasper Eersels  Bart Van Grinsven  Thomas J. Cleij 《physica status solidi (a)》2019,216(12)

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Benjamin Marussig  Benjamin Urick  Elaine Cohen  Richard H. Crawford  Thomas J. R. Hughes  Richard F. Riesenfeld 《PAMM》2019,19(1)

Isogeometric analysis has established a new paradigm in computational engineering that significantly improves the interoperability problem between design and analysis, but addressing the full scope of the issue requires adaptations of traditional CAD concepts as well. The recently introduced watertight Boolean operations resolve a fundamental inconsistency in the underlying representations of current CAD models. We investigate the suitability of the resulting geometries for analysis purposes; in particular, in the context of isogeometric boundary element methods. The results confirm that watertight Boolean operations yield CAD models that meet the requirements of numerical simulations.  相似文献   

    

Benjamin Schmidt  Michael Rose  Martina Zimmermann  Markus Kstner 《PAMM》2019,19(1)

Remote laser cutting in carbon fibre reinforce polymers is a promising machining technology which can reduce the main drawback in laser cutting, the heat affected zone. This contribution presents a two‐step modelling approach for the simulation of remote laser cut carbon fibre reinforce polymers, consisting of a damage model for the initially intact material and a model for the thermally damaged material. The static damage behaviour was modelled with the Pinho material model [1], which stands out due to its physically based failure criteria. Initial thermal damages caused by the heat input were modelled with the damage parameters of the Pinho model. The dimensions of the heat affected zone are taken from polished micro sections of the material around the cutting edge. As a numerical example, comparative tensile tests of milled and laser cut open hole specimens were simulated. The advantage of these specimens is the notch effect around the holes in the heat affected zone, which amplifies the differences between the two cutting technologies.  相似文献