Computational approaches to dissociative chemisorption on metals: Towards chemical accuracy

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00044f ◽

2021 ◽

Author(s):

Geert-Jan Kroes

Keyword(s):

Heterogeneous Catalysis ◽

Gas Phase ◽

Metal Surfaces ◽

State Of The Art ◽

The State ◽

Practical Reasons ◽

Dissociative Chemisorption ◽

Computational Approaches ◽

Gas Phase Molecules

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis for practical reasons, and...

Download Full-text

3D Printing in Heterogeneous Catalysis—The State of the Art

Materials ◽

10.3390/ma13204534 ◽

2020 ◽

Vol 13 (20) ◽

pp. 4534 ◽

Cited By ~ 1

Author(s):

Elżbieta Bogdan ◽

Piotr Michorczyk

Keyword(s):

Additive Manufacturing ◽

Heterogeneous Catalysis ◽

3D Printing ◽

Chemical Synthesis ◽

State Of The Art ◽

Three Dimensional ◽

Production Method ◽

The State ◽

Monolithic Catalysts ◽

Selection Of

This paper describes the process of additive manufacturing and a selection of three-dimensional (3D) printing methods which have applications in chemical synthesis, specifically for the production of monolithic catalysts. A review was conducted on reference literature for 3D printing applications in the field of catalysis. It was proven that 3D printing is a promising production method for catalysts.

Download Full-text

Quantum and classical dynamics of reactive scattering of H2 from metal surfaces

Chemical Society Reviews ◽

10.1039/c5cs00336a ◽

2016 ◽

Vol 45 (13) ◽

pp. 3658-3700 ◽

Cited By ~ 90

Author(s):

Geert-Jan Kroes ◽

Cristina Díaz

Keyword(s):

Heterogeneous Catalysis ◽

Metal Surface ◽

Metal Surfaces ◽

State Of The Art ◽

Theoretical Models ◽

Accurate Description ◽

Reactive Scattering ◽

Classical Dynamics

State-of-the-art theoretical models allow nowadays an accurate description of H2/metal surface systems and phenomena relative to heterogeneous catalysis. Here we review the most relevant ones investigated during the last 10 years.

Download Full-text

Improved Computational Approaches and Heuristics for Zero Forcing

INFORMS Journal on Computing ◽

10.1287/ijoc.2020.1032 ◽

2021 ◽

Author(s):

Boris Brimkov ◽

Derek Mikesell ◽

Illya V. Hicks

Keyword(s):

Graph Coloring ◽

Color Change ◽

State Of The Art ◽

Exact Algorithms ◽

Boolean Satisfiability ◽

The State ◽

Zero Forcing ◽

Computational Approaches ◽

Forcing Set ◽

Zero Forcing Set

Zero forcing is a graph coloring process based on the following color change rule: all vertices of a graph [Formula: see text] are initially colored either blue or white; in each timestep, a white vertex turns blue if it is the only white neighbor of some blue vertex. A zero forcing set of [Formula: see text] is a set of blue vertices such that all vertices eventually become blue after iteratively applying the color change rule. The zero forcing number [Formula: see text] is the cardinality of a minimum zero forcing set. In this paper, we propose novel exact algorithms for computing [Formula: see text] based on formulating the zero forcing problem as a two-stage Boolean satisfiability problem. We also propose several heuristics for zero forcing based on iteratively adding blue vertices which color a large part of the remaining white vertices. These heuristics are used to speed up the exact algorithms and can also be of independent interest in approximating [Formula: see text]. Computational results on various types of graphs show that, in many cases, our algorithms offer a significant improvement on the state-of-the-art algorithms for zero forcing. Summary of Contribution: This paper proposes novel algorithms and heuristics for an NP-hard graph coloring problem that has numerous applications. Our exact methods combine Boolean satisfiability modeling with a constraint generation framework commonly used in operations research. The paper also includes an analysis of the facets of the polytope associated with this problem and decomposition techniques which can reduce the size of the problem. Our computational approaches are implemented and tested on a wide variety of graphs and are compared with the state-of-the-art algorithms from the literature. We show that our proposed algorithms based on Boolean satisfiability, in conjunction with the heuristics and order-reduction techniques, yield a significant speedup in some cases.

Download Full-text

Computational approaches to cell–nanomaterial interactions: keeping balance between therapeutic efficiency and cytotoxicity

Nanoscale Horizons ◽

10.1039/c7nh00138j ◽

2018 ◽

Vol 3 (1) ◽

pp. 6-27 ◽

Cited By ~ 26

Author(s):

Hong-ming Ding ◽

Yu-qiang Ma

Keyword(s):

Biomedical Applications ◽

State Of The Art ◽

The State ◽

Design Strategies ◽

Computational Approaches ◽

Therapeutic Efficiency ◽

Physical Mechanisms ◽

Current State

This review summarizes the state-of-the-art computational approaches for investigating the physical mechanisms of cytotoxicity caused by nanomaterials as well as the current state of design strategies for safe and novel nanomaterials for biomedical applications.

Download Full-text

Practical Picture Processing

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100051700 ◽

1974 ◽

Vol 32 ◽

pp. 338-339

Author(s):

T. A. Welton

Keyword(s):

Radiation Damage ◽

Coherence Length ◽

Spatial Information ◽

State Of The Art ◽

Coherent Radiation ◽

The State ◽

Energy Spread ◽

Electron Micrograph ◽

Picture Processing ◽

Molecular Skeleton

Various authors have emphasized the spatial information resident in an electron micrograph taken with adequately coherent radiation. In view of the completion of at least one such instrument, this opportunity is taken to summarize the state of the art of processing such micrographs. We use the usual symbols for the aberration coefficients, and supplement these with £ and 6 for the transverse coherence length and the fractional energy spread respectively. He also assume a weak, biologically interesting sample, with principal interest lying in the molecular skeleton remaining after obvious hydrogen loss and other radiation damage has occurred.

Download Full-text