Computer-Based First-Principles Kinetic Monte Carlo Simulation of Polyethylene Glycol Degradation in Aqueous Phase UV/H2O2 Advanced Oxidation Process

Xin Guo; Daisuke Minakata; John Crittenden

doi:10.1021/es5029553

Computer-Based First-Principles Kinetic Monte Carlo Simulation of Polyethylene Glycol Degradation in Aqueous Phase UV/H2O2 Advanced Oxidation Process

Environmental Science & Technology ◽

10.1021/es5029553 ◽

2014 ◽

Vol 48 (18) ◽

pp. 10813-10820 ◽

Cited By ~ 8

Author(s):

Xin Guo ◽

Daisuke Minakata ◽

John Crittenden

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Polyethylene Glycol ◽

Aqueous Phase ◽

First Principles ◽

Advanced Oxidation Process ◽

Oxidation Process ◽

Kinetic Monte Carlo ◽

Advanced Oxidation ◽

Computer Based

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On-the-Fly Kinetic Monte Carlo Simulation of Aqueous Phase Advanced Oxidation Processes

Environmental Science & Technology ◽

10.1021/acs.est.5b02034 ◽

2015 ◽

Vol 49 (15) ◽

pp. 9230-9236 ◽

Cited By ~ 11

Author(s):

Xin Guo ◽

Daisuke Minakata ◽

John Crittenden

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Aqueous Phase ◽

Advanced Oxidation Processes ◽

Kinetic Monte Carlo ◽

Advanced Oxidation ◽

Kinetic Monte Carlo Simulation ◽

Oxidation Processes

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First-Principles-Based Kinetic Monte Carlo Simulation of the Structure Sensitivity of the Water–Gas Shift Reaction on Platinum Surfaces

The Journal of Physical Chemistry C ◽

10.1021/jp2071869 ◽

2011 ◽

Vol 115 (50) ◽

pp. 24750-24762 ◽

Cited By ~ 79

Author(s):

Michail Stamatakis ◽

Ying Chen ◽

Dionisios G. Vlachos

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

First Principles ◽

Kinetic Monte Carlo ◽

Structure Sensitivity ◽

Water Gas Shift ◽

Water Gas Shift Reaction ◽

Platinum Surfaces ◽

Shift Reaction ◽

Water Gas

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Mechanistic Insight into the Degradation of Nitrosamines via Aqueous-Phase UV Photolysis or a UV-Based Advanced Oxidation Process: Quantum Mechanical Calculations

Molecules ◽

10.3390/molecules23030539 ◽

2018 ◽

Vol 23 (3) ◽

pp. 539 ◽

Cited By ~ 3

Author(s):

◽

Keyword(s):

Aqueous Phase ◽

Advanced Oxidation Process ◽

Oxidation Process ◽

Advanced Oxidation ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Uv Photolysis ◽

Mechanistic Insight ◽

Insight Into

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Computer-Based First-Principles Kinetic Modeling of Degradation Pathways and Byproduct Fates in Aqueous-Phase Advanced Oxidation Processes

Environmental Science & Technology ◽

10.1021/es500359g ◽

2014 ◽

Vol 48 (10) ◽

pp. 5718-5725 ◽

Cited By ~ 18

Author(s):

Xin Guo ◽

Daisuke Minakata ◽

Junfeng Niu ◽

John Crittenden

Keyword(s):

Aqueous Phase ◽

Kinetic Modeling ◽

First Principles ◽

Advanced Oxidation Processes ◽

Advanced Oxidation ◽

Degradation Pathways ◽

Oxidation Processes ◽

Computer Based

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Emerging investigators series: ultraviolet and free chlorine aqueous-phase advanced oxidation process: kinetic simulations and experimental validation

Environmental Science Water Research & Technology ◽

10.1039/c8ew00196k ◽

2018 ◽

Vol 4 (9) ◽

pp. 1231-1238 ◽

Cited By ~ 2

Author(s):

Divya Kamath ◽

Daisuke Minakata

Keyword(s):

Kinetic Model ◽

Aqueous Phase ◽

Experimental Validation ◽

Advanced Oxidation Process ◽

Oxidation Process ◽

Advanced Oxidation ◽

Free Chlorine ◽

Elementary Reaction ◽

Process Kinetic

An elementary reaction based kinetic model was developed for the fate of acetone degradation in UV/free chlorine advanced oxidation process.

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First principles-based kinetic Monte Carlo simulation in catalysis

Physics of Surface, Interface and Cluster Catalysis ◽

10.1088/978-0-7503-1164-9ch4 ◽

2016 ◽

Cited By ~ 2

Author(s):

Hideaki Kasai

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

First Principles ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulation

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First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions

Industrial & Engineering Chemistry Research ◽

10.1021/ie100999e ◽

2010 ◽

Vol 49 (21) ◽

pp. 10364-10373 ◽

Cited By ~ 31

Author(s):

Donghai Mei ◽

Jincheng Du ◽

Matthew Neurock

Keyword(s):

Nitric Oxide ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Platinum Nanoparticles ◽

First Principles ◽

Kinetic Monte Carlo ◽

Oxide Reduction ◽

Lean Burn ◽

Kinetic Monte Carlo Simulation ◽

Nitric Oxide Reduction

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First-principles-based kinetic Monte Carlo simulation of nitric oxide decomposition over Pt and Rh surfaces under lean-burn conditions

Molecular Physics ◽

10.1080/00268970410001668471 ◽

2004 ◽

Vol 102 (4) ◽

pp. 361-369 ◽

Cited By ~ 32

Author(s):

Donghai Mei ◽

Qingfeng Ge ◽

Matthew Neurock ◽

Laurent Kieken ◽

Jan Lerou

Keyword(s):

Nitric Oxide ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

First Principles ◽

Kinetic Monte Carlo ◽

Lean Burn ◽

Kinetic Monte Carlo Simulation ◽

Nitric Oxide Decomposition ◽

Oxide Decomposition

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Agent-Based model to predict the fate of the degradation of organic compounds in the aqueous-phase UV/H2O2 advanced oxidation process

Process Safety and Environmental Protection ◽

10.1016/j.psep.2020.01.023 ◽

2020 ◽

Vol 136 ◽

pp. 49-55

Author(s):

Robert Zupko ◽

Divya Kamath ◽

Erica Coscarelli ◽

Mark Rouleau ◽

Daisuke Minakata

Keyword(s):

Organic Compounds ◽

Aqueous Phase ◽

Advanced Oxidation Process ◽

Oxidation Process ◽

Advanced Oxidation ◽

Agent Based Model ◽

Agent Based

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First-principles-based kinetic Monte Carlo simulation of the selective hydrogenation of acetylene over Pd(111)

Journal of Catalysis ◽

10.1016/j.jcat.2006.05.009 ◽

2006 ◽

Vol 242 (1) ◽

pp. 1-15 ◽

Cited By ~ 133

Author(s):

D MEI ◽

P SHETH ◽

M NEUROCK ◽

C SMITH

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Selective Hydrogenation ◽

First Principles ◽

Kinetic Monte Carlo ◽

Kinetic Monte Carlo Simulation ◽

Selective Hydrogenation Of Acetylene

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