Unraveling the Deactivation Precipitation Mechanism of Iridium Catalysts in Methanol Carbonylation to Acetic Acid via Dissipative Particle Dynamics

No abstract is available for this paper.

• Publication year

  2025

• Venue

  Langmuir

• Publication date

  2025-11-11

• Fields of study

  Not labeled

• Identifiers
  DOI 10.1021/acs.langmuir.5c03230
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn.

  2024cited by this paper
• Dissipative Particle Dynamics Simulation of Protein Folding in Explicit and Implicit Solvents: Coarse-Grained Model for Atomic Resolution.

  2024cited by this paper
• Modeling Alkyl Aromatic Hydrocarbons with Dissipative Particle Dynamics

  2022cited by this paper
• Dissipative particle dynamics simulations in colloid and Interface science: a review.

  2021cited by this paper
• Recent advances in the methanol carbonylation reaction into acetic acid

  2020cited by this paper
• Multiscale Modeling of the Effects of Salt and Perfume Raw Materials on the Rheological Properties of Commercial Threadlike Micellar Solutions.

  2017cited by this paper
• Perspective: Dissipative particle dynamics.

  2016cited by this paper
• Dissipative Particle Dynamics (DPD): An Overview and Recent Developments

  2015cited by this paper
• Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights.

  2015cited by this paper
• Reactivity of Ir(III) carbonyl complexes with water: alternative by-product formation pathways in catalytic methanol carbonylation.

  2013cited by this paper
• DL_MESO: highly scalable mesoscale simulations

  2013cited by this paper
• Multiwfn: A multifunctional wavefunction analyzer

  2012cited by this paper
• Resolving heterogeneity problems and impurity artifacts in operationally homogeneous transition metal catalysts.

  2012cited by this paper
• Modelling and Simulation in Materials Science and Engineering Visualization and analysis of atomistic simulation data with OVITO – the Open Visualization Tool

  2009cited by this paper
• Identification of the reactive cis,mer isomer of [Ir(CO)2I3Me]-: relation to the mechanism of iridium-catalyzed methanol carbonylation.

  2009cited by this paper
• Hansen Solubility Parameters : A User's Handbook, Second Edition

  2007cited by this paper
• Electrostatic interactions in dissipative particle dynamics using the Ewald sums.

  2006cited by this paper
• Electrostatic interactions in dissipative particle dynamics—simulation of polyelectrolytes and anionic surfactants

  2003cited by this paper
• DISSIPATIVE PARTICLE DYNAMICS : BRIDGING THE GAP BETWEEN ATOMISTIC AND MESOSCOPIC SIMULATION

  1997cited by this paper
• Statistical Mechanics of Dissipative Particle Dynamics.

  1995cited by this paper
• Computer simulation of dilute polymer solutions with the dissipative particle dynamics method

  1995cited by this paper
• Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics

  1992cited by this paper
• Gaussian‐1 theory: A general procedure for prediction of molecular energies

  1989cited by this paper

• No citing papers are available for this paper.