@article{turner_brennan_lisal_smith_johnson_gubbins_2008, title={Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review}, volume={34}, ISSN={["1029-0435"]}, DOI={10.1080/08927020801986564}, abstractNote={Understanding and predicting the equilibrium behaviour of chemically reacting systems in highly non-ideal environments is critical to many fields of science and technology, including solvation, nanoporous materials, catalyst design, combustion and propulsion science, shock physics and many more. A method with recent success in predicting the equilibrium behaviour of reactions under non-ideal conditions is the reaction ensemble Monte Carlo method (RxMC). RxMC has been applied to reactions confined in porous solids or near solid surfaces, reactions at high temperature and/or high pressure, reactions in solution and at phase interfaces. The only required information is a description of the intermolecular forces among the system molecules and standard free-energy data for the reacting components. Extensions of the original method include its combination with algorithms for systems involving phase equilibria, constant-enthalpy and constant-internal energy adiabatic conditions, a method to include reaction kinetics, a method to study the dynamics of reacting systems, and a mesoscale method to simulate long-chain molecule phase separation. This manuscript surveys the various applications and adaptations of the RxMC method to date. Additionally, the relationship between the RxMC method and other techniques that simulate chemical reaction behaviour is given, along with insight into some technical nuances not found in the pioneering papers.}, number={2}, journal={MOLECULAR SIMULATION}, author={Turner, C. Heath and Brennan, John K. and Lisal, Martin and Smith, William R. and Johnson, J. Karl and Gubbins, Keith E.}, year={2008}, pages={119–146} }
 @article{turner_gubbins_2003, title={Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction}, volume={119}, ISSN={["0021-9606"]}, DOI={10.1063/1.1602691}, abstractNote={We explore the effects of different molecular surroundings on the equilibrium conversion of ethanol and acetic acid to ethyl acetate and water. While the equilibrium conversion of this reaction is limited from 66% to 68% in the liquid phase, experimental measurements have found that the reaction yield can be enhanced within a supercritical carbon dioxide solvent and within microporous carbons. The reactive Monte Carlo simulations presented mirror these experimental findings, and provide the molecular-level information needed to explain the experimental observations. The simulations demonstrate that selectivity is the driving force for the enhanced conversion in carbon slit-pores and in the supercritical carbon dioxide solvent. Ethyl acetate tends to be selectively adsorbed within carbon slit-pores in the range of 1.0 to 2.0 nm in width, and is selectively solubilized within carbon dioxide clusters near the critical point of the fluid.}, number={12}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Turner, CH and Gubbins, KE}, year={2003}, month={Sep}, pages={6057–6067} }
 @article{turner_brennan_johnson_gubbins_2002, title={Effect of confinement by porous materials on chemical reaction kinetics}, volume={116}, ISSN={["0021-9606"]}, DOI={10.1063/1.1431590}, abstractNote={A methodology for including the effects of nonidealities, such as confinement in a porous solid or solvation, into the calculation of bimolecular reaction rate constants is presented. The method combines the transition-state theory formalism with the Reactive Monte Carlo simulation method. The approach is computationally efficient and accurate, within the approximations imposed by transition-state theory and the intermolecular potentials. Several applications of the method are presented for the decomposition reaction, 2HI→H2+I2, including effects due to confinement within carbon micropores and due to inert solvents. The method can be readily extended to other chemical reaction rate calculations in which the structure and the activation energy of the transition state is known a priori.}, number={5}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Turner, CH and Brennan, JK and Johnson, JK and Gubbins, KE}, year={2002}, month={Feb}, pages={2138–2148} }
 @article{turner_brennan_pikunic_gubbins_2002, title={Simulation of chemical reaction equilibria and kinetics in heterogeneous carbon micropores}, volume={196}, ISSN={["0169-4332"]}, DOI={10.1016/S0169-4332(02)00074-0}, abstractNote={We present a simulation study which shows how the equilibrium yield and kinetics of chemical reactions can be enhanced by tailoring the structure and surface chemistry of the catalyst support material. Equilibrium results are presented for the ammonia synthesis reaction, N2+3H2↔2NH3, occurring within various carbon supports, representing a range of chemical and physical surface heterogeneity. Using a simulation technique known as Reactive Monte Carlo (RxMC), we find that surface activation and pore width are primary factors in determining the conversion of the ammonia synthesis reaction while effects of surface corrugation are small. We probe the kinetic effects of physical confinement within microporous carbons by studying the bimolecular hydrogen iodide decomposition reaction, 2HI→H2+I2, in carbon slit-pores and nanotubes. The rate constant of this reaction is measured by combining the quasi-equilibrium hypothesis of transition-state theory (TST) with the RxMC simulation technique. The kinetic simulations represent a new method for probing reaction kinetics in non-ideal environments and show accurate results when applied to the hydrogen iodide decomposition reaction.}, number={1-4}, journal={APPLIED SURFACE SCIENCE}, author={Turner, CH and Brennan, JK and Pikunic, J and Gubbins, KE}, year={2002}, month={Aug}, pages={366–374} }
 @article{turner_pikunic_gubbins_2001, title={Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores}, volume={99}, ISSN={["1362-3028"]}, DOI={10.1080/00268970110087254}, abstractNote={Recent simulation results are presented for the equilibrium yield of the ammonia synthesis reaction in various model microporous carbons. It is found that the reaction equilibria within the micropores is affected by many factors, including pore size, pore shape, connectivity, surface roughness, and surface chemical activation. In order to probe these effects, reactive Monte Carlo simulations of the reaction were performed in several microporous carbon models: smooth slit-shaped carbon pores, a realistic carbon model generated from experimental diffraction data, single-walled carbon nanotubes, and smooth slit-shaped pores activated by carboxyl surface groups. The simulations show that the ammonia conversion is most sensitive to the carbon pore width and to the amount of surface chemical activation. Effects of surface corrugation and pore connectivity on the equilibrium reaction yield are minimal.}, number={24}, journal={MOLECULAR PHYSICS}, author={Turner, CH and Pikunic, J and Gubbins, KE}, year={2001}, month={Dec}, pages={1991–2001} }