The role of characterization and modeling techniques in fostering the era of computer-based catalyst and reactor design

No abstract is available for this paper.

• Publication year

  2016

• Venue

  Current opinion in chemical engineering

• Publication date

  2016-08-01

• Fields of study

  Chemistry, Engineering, Computer Science

• Identifiers
  DOI 10.1016/J.COCHE.2016.09.005
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Ambient Pressure X-ray Photoelectron Spectroscopy for Probing Monometallic, Bimetallic and Oxide-Metal Catalysts Under Reactive Atmospheres and Catalytic Reaction Conditions

  2016cited by this paper
• Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies.

  2016cited by this paper
• Atomic-Scale Observations of Catalyst Structures under Reaction Conditions and during Catalysis.

  2016cited by this paper
• Electride support boosts nitrogen dissociation over ruthenium catalyst and shifts the bottleneck in ammonia synthesis

  2015cited by this paper
• An industrial perspective of the impact of Haldor Topsøe on (in situ) electron microscopy in catalysis

  2015cited by this paper
• Deriving the Molecular Composition of Vacuum Distillates by Integrating Statistical Modeling and Detailed Hydrocarbon Characterization

  2015cited by this paper
• Life and death of a single catalytic cracking particle

  2015cited by this paper
• Tailoring and visualizing the pore architecture of hierarchical zeolites.

  2015cited by this paper
• Comprehensive compositional analysis of sulfur and nitrogen containing compounds in shale oil using GC × GC – FID/SCD/NCD/TOF-MS

  2015cited by this paper
• The influence of the fluidization velocities on products yield and catalyst residence time in industrial risers

  2015cited by this paper
• Molecular-Level Characterization of Refinery Streams by High-Resolution Mass Spectrometry

  2015cited by this paper
• Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO2 Reduction

  2014cited by this paper
• Simulating vacuum residue hydroconversion by means of Monte-Carlo techniques

  2014cited by this paper
• Assessment of the 3 D Pore Structure and Individual Components of Preshaped Catalyst Bodies by X-Ray Imaging

  2014cited by this paper
• CFD-DEM modeling of gas-solid flow and catalytic MTO reaction in a fluidized bed reactor

  2014cited by this paper
• Probing Atomic Scale Dynamics with STEM

  2014cited by this paper
• The Materials Super Highway: Integrating High-Throughput Experimentation into Mapping the Catalysis Materials Genome

  2014cited by this paper
• Study on Thermal Cracking of Kuwaiti Heavy Oil (Vacuum Residue) and Its SARA Fractions by NMR Spectroscopy

  2014cited by this paper
• Deriving the Molecular Composition of Middle Distillates by Integrating Statistical Modeling with Advanced Hydrocarbon Characterization

  2014cited by this paper
• Trends in Hydrodesulfurization Catalysis Based on Realistic Surface Models

  2014cited by this paper
• The Outlook for Energy: A View to 2040

  2013cited by this paper
• CatApp: a web application for surface chemistry and heterogeneous catalysis.

  2012cited by this paper
• Theory and simulation in catalysis

  2011cited by this paper
• Reconstruction of Petroleum Feedstocks by Entropy Maximization. Application to FCC Gasolines

  2011cited by this paper
• Molecular reconstruction of complex hydrocarbon mixtures: An application of principal component analysis

  2010cited by this paper
• Towards the computational design of solid catalysts.

  2009cited by this paper
• Magnetic resonance velocity imaging of liquid and gas two-phase flow in packed beds.

  2009cited by this paper
• High-throughput heterogeneous catalysis

  2008cited by this paper
• Atlas of Zeolite Framework Types

  2007cited by this paper
• Single Event Kinetic Modeling of Complex Catalytic Processes

  2005cited by this paper
• Spectroscopic Imaging in the Mid-Infrared Applied to High-Throughput Studies of Supported Catalyst Libraries

  2003cited by this paper
• Fundamentals of Chemical Reaction Engineering

  2002cited by this paper
• A Chemist's Guide to Density Functional Theory

  2000cited by this paper
• Computer-aided design of novel heterogeneous catalysts—A combinatorial computational chemistry approach

  2000cited by this paper
• Molecular electronic-structure theory

  2000cited by this paper
• Introduction to Computational Chemistry

  1998cited by this paper
• Environmental high resolution electron microscopy and applications to chemical science

  1997cited by this paper
• Building useful models of complex reaction systems in petroleum refining

  1996cited by this paper
• Structure-oriented lumping: describing the chemistry of complex hydrocarbon mixtures

  1992cited by this paper
• In Situ Electron Microscopy Studies of Catalyst Particle Behavior

  1979cited by this paper
• Visibility of Single Atoms

  1970cited by this paper

• Surface barriers as dominant mechanism to transport limitations in hierarchically structured catalysts – Application to the zeolite-catalyzed alkylation of benzene with ethylene

  2017cites this paper