More Like this

1. Extensive High-Accuracy Thermochemistry and Group Additivity Values for Halocarbon Combustion Modeling

   https://doi.org/10.1021/acs.iecr.1c03076  

   Farina, David S.; Sirumalla, Sai Krishna; Mazeau, Emily J.; West, Richard H. (November 2021, Industrial & Engineering Chemistry Research)
2. Automating the generation of detailed kinetic models for halocarbon combustion with the Reaction Mechanism Generator

   https://doi.org/10.1016/j.proci.2022.07.204  

   Farina, David S.; Sirumalla, Sai Krishna; West, Richard H. (January 2023, Proceedings of the Combustion Institute)
3. Extensive High-Accuracy Thermochemistry and Group Additivity Values for Automated Generation of Halocarbon Combustion Models

   Farina Jr., David; Sirumalla, Sai Krishna; West, Richard H. (May 2021, 12th U.S. National Combustion Meeting)

   null (Ed.)

   Standard enthalpies, entropies, and heat capacities are calculated for more than 14,000 halogenated species using a high-fidelity automated thermochemistry workflow. This workflow generates conformers at density functional tight binding (DFTB) level, optimizes geometries, calculates harmonic frequencies, and performs 1D hindered rotor scans at DFT level, and computes electronic energies at G4 level. The computed enthalpies of formation for 400 molecules show good agreement with literature references, but the majority of the calculated species have no reference in the literature. Thus, this work presents the most accurate thermochemistry for many halogenated hydrocarbons to date. This new dataset is used to train an extensive ensemble of group additivity values (GAV) and hydrogen bond increment groups (HBI) within the Reaction Mechanism Generator (RMG) framework. On average, the new group values estimate standard enthalpies for halogenated hydrocarbons within 3 kcal/mol of their G4 values. To demonstrate the significance of RMG’s improved halogen thermochemistry, a model for C3H2F3Br (2-BTP) is generated, and flame speeds are compared to a literature mechanism. A significant contribution towards the automation of detailed modeling of halogenated hydrocarbon combustion, this research provides thermochemical data for thousands of novel halogenated species and presents a comprehensive set of halogen group additivity values. 

   more » « less
4. Halocarbon Emissions from a Degraded Forested Wetland in Coastal South Carolina Impacted by Sea Level Rise

   https://doi.org/10.1021/acsearthspacechem.8b00044  

   Jiao, Yi; Ruecker, Alexander; Deventer, Malte Julian; Chow, Alex T.; Rhew, Robert C. (October 2018, ACS Earth and Space Chemistry)
5. Recent Developments in Aerosol Pulmonary Drug Delivery: New Technologies, New Cargos, and New Targets

   https://doi.org/10.1146/annurev-bioeng-110122-010848  

   Woodward, Ian R.; Fromen, Catherine A. (May 2024, Annual Review of Biomedical Engineering)

   There is nothing like a global pandemic to motivate the need for improved respiratory treatments and mucosal vaccines. Stimulated by the COVID-19 pandemic, pulmonary aerosol drug delivery has seen a flourish of activity, building on the prior decades of innovation in particle engineering, inhaler device technologies, and clinical understanding. As such, the field has expanded into new directions and is working toward the efficient delivery of increasingly complex cargos to address a wider range of respiratory diseases. This review seeks to highlight recent innovations in approaches to personalize inhalation drug delivery, deliver complex cargos, and diversify the targets treated and prevented through pulmonary drug delivery. We aim to inform readers of the emerging efforts within the field and predict where future breakthroughs are expected to impact the treatment of respiratory diseases. Expected final online publication date for the Annual Review of Biomedical Engineering, Volume 26 is May 2024. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates. 

   more » « less