@article{brennan_lackmann_mahoney_2008, title={Potential vorticity (PV) thinking in operations: The utility of nonconservation}, volume={23}, ISSN={["0882-8156"]}, DOI={10.1175/2007WAF2006044.1}, abstractNote={AbstractThe use of the potential vorticity (PV) framework by operational forecasters is advocated through case examples that demonstrate its utility for interpreting and evaluating numerical weather prediction (NWP) model output for weather systems characterized by strong latent heat release (LHR). The interpretation of the dynamical influence of LHR is straightforward in the PV framework; LHR can lead to the generation of lower-tropospheric cyclonic PV anomalies. These anomalies can be related to meteorological phenomena including extratropical cyclones and low-level jets (LLJs), which can impact lower-tropospheric moisture transport.The nonconservation of PV in the presence of LHR results in a modification of the PV distribution that can be identified in NWP model output and evaluated through a comparison with observations and high-frequency gridded analyses. This methodology, along with the application of PV-based interpretation, can help forecasters identify aspects of NWP model solutions that are driven by LHR; such features are often characterized by increased uncertainty due to difficulties in model representation of precipitation amount and latent heating distributions, particularly for convective systems.Misrepresentation of the intensity and/or distribution of LHR in NWP model forecasts can generate errors that propagate through the model solution with time, potentially degrading the representation of cyclones and LLJs in the model forecast. The PV framework provides human forecasters with a means to evaluate NWP model forecasts in a way that facilitates recognition of when and how value may be added by modifying NWP guidance. This utility is demonstrated in case examples of coastal extratropical cyclogenesis and LLJ enhancement. Information is provided regarding tools developed for applying PV-based techniques in an operational setting.}, number={1}, journal={WEATHER AND FORECASTING}, author={Brennan, Michael J. and Lackmann, Gary M. and Mahoney, Kelly M.}, year={2008}, month={Feb}, pages={168–182} }
 @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{brennan_madden_2003, title={Phase coexistence curves for off-lattice polymer-solvent mixtures: Gibbs-Duhem integration simulations}, volume={29}, ISSN={["0892-7022"]}, DOI={10.1080/0892702031000065773}, abstractNote={The Gibbs-Duhem integration scheme is combined with the osmotic Gibbs-ensemble simulation method presented in previous work [Brennan, J.K. and Madden, W.G. "Phase coexistence curves for off-lattice polymer-solvent mixtures: Gibbs-ensemble simulations." Macromolecules , 2002, 35, 2827.] to calculate the phase coexistence of a polymer-solvent mixture. Gibbs-Duhem integration simulations are carried out at temperatures for which the osmotic Gibbs-ensemble method is not valid because the solvent-rich phase contains a significant amount of polymer. This combined strategy allows for the calculation of the full coexistence curve for polymer-solvent systems in the continuum. An alternative formulation of the Gibbs-Duhem integration algorithm is also presented. A major strength of the technique is that neither chain insertions nor deletions are required. The method allows for the calculation of the phase behavior of polymer-solvent mixtures containing long chains or branched and networked chains not previously possible.}, number={2}, journal={MOLECULAR SIMULATION}, author={Brennan, JK and Madden, WG}, year={2003}, pages={91–100} }
 @article{brennan_thomson_gubbins_2002, title={Adsorption of water in activated carbons: Effects of pore blocking and connectivity}, volume={18}, ISSN={["0743-7463"]}, DOI={10.1021/la0118560}, abstractNote={We present a simulation study of the adsorption mechanism of water in a realistic carbon structure. Water molecules are modeled using a recently developed fixed-point charge water model optimized to the vapor−liquid coexistence properties.1 Reverse Monte Carlo techniques2 are used to generate a realistic porous carbon model composed of graphitic microcrystals consisting of rigid basal plates. Arrangements of the carbon plates are driven by a systematic refinement of simulated carbon−carbon radial distribution functions to match experimentally measured radial distribution functions. The adsorption of water in activated (having oxygenated surface groups) and nonactivated (graphitic) carbon is investigated using the grand canonical Monte Carlo simulation method. The adsorption behavior is found to be strongly dependent on the presence of activated sites. No appreciable adsorption occurs in the graphitic carbon until the pressure approaches the bulk gas saturation pressure. Effects of the surface site density...}, number={14}, journal={LANGMUIR}, author={Brennan, JK and Thomson, KT and Gubbins, KE}, year={2002}, month={Jul}, pages={5438–5447} }
 @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} }