Atomistic mechanisms study of the carbonation reaction of CaO for high-temperature CO2 capture

Effects of preparation methods on the structure and property of Al-stabilized CaO-based sorbents for CO 2 capture

(2018) Nana Wang et al.   FUEL PROCESSING TECHNOLOGY

A reactive molecular dynamics simulation study of methane oxidation assisted by platinum/graphene-based catalysts

(2018) Muye Feng et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Effect of the Carbonation Temperature on the CO2 Carrying Capacity of CaO

(2018) Yolanda A. Criado et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Agglomeration Behavior of Calcium Hydroxide/Calcium Oxide as Thermochemical Heat Storage Material: A Reactive Molecular Dynamics Study

(2017) Min Xu et al.   Journal of Physical Chemistry C

Initial stages of CO2 adsorption on CaO: a combined experimental and computational study

(2017) Brian H. Solis et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Calcium-Looping technology for CO 2 capture: On the important roles of energy integration and sorbent behavior

(2016) Antonio Perejón et al.   APPLIED ENERGY

Review and research needs of Ca-Looping systems modelling for post-combustion CO2 capture applications

(2016) Isabel Martínez et al.   International Journal of Greenhouse Gas Control

Carbon dioxide transport in molten calcium carbonate occurs through an oxo-Grotthuss mechanism via a pyrocarbonate anion

(2016) Dario Corradini et al.   Nature Chemistry

Density functional theory study on the thermodynamics and mechanism of carbon dioxide capture by CaO and CaO regeneration

(2016) Ze Sun et al.   RSC Advances

Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field

(2015) Sungwook Hong et al.   Journal of Physical Chemistry C

Determination of CaO Carbonation Kinetics under Recarbonation Conditions

(2014) G. Grasa et al.   ENERGY & FUELS

Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics

(2014) Muralikrishna Raju et al.   NANO LETTERS

Modeling of the carbonation kinetics of a synthetic CaO-based sorbent

(2013) Zhiming Zhou et al.   CHEMICAL ENGINEERING SCIENCE

Molecular Dynamics Simulation of Ni Nanoparticles Sintering Process in Ni/YSZ Multi-Nanoparticle System

(2013) Jingxiang Xu et al.   Journal of Physical Chemistry C

First spectroscopic identification of pyrocarbonate for high CO2 flux membranes containing highly interconnected three dimensional ionic channels

(2013) Lingling Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Atomistic Simulation of Surface Selectivity on Carbonate Formation at Calcium and Magnesium Oxide Surfaces

(2012) Jeremy P. Allen et al.   Journal of Physical Chemistry C

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics

(2012) Hegoi Manzano et al.   LANGMUIR

Sintering of calcium oxide (CaO) during CO2 chemisorption: a reactive molecular dynamics study

(2012) Luzheng Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A