@article{li_brenner_dong_sun_2006, title={Ab initio study of the role of entropy in the kinetics of acetylene production in filament-assisted diamond growth environments}, volume={110}, ISSN={["1520-5215"]}, DOI={10.1021/jp054914p}, abstractNote={We present a new theoretical strategy, ab initio rate constants plus integration of rate equations, that is used to characterize the role of entropy in driving high-temperature/low-pressure hydrocarbon chemical kinetics typical of filament-assisted diamond growth environments. Twelve elementary processes were analyzed that produce a viable pathway for converting methane in a feed gas to acetylene. These calculations clearly relate the kinetics of this conversion to the properties of individual species, demonstrating that (1) loss of translational entropy restricts addition of hydrogen (and other radical species) to unsaturated carbon-carbon bonds, (2) rotational entropy determines the direction of the rate-limiting abstraction reactions, and (3) the overall pathway is enhanced by high beta-scission reaction rates driven by translational entropy. These results suggest that the proposed strategy is likely applicable to understand gas-phase chemistry occurring in the systems of combustion and other chemical vapor depositions.}, number={1}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, author={Li, YX and Brenner, DW and Dong, X and Sun, CC}, year={2006}, month={Jan}, pages={132–140} }
 @article{li_brenner_2004, title={First principles prediction of the gas-phase precursors for AlN sublimation growth}, volume={92}, ISSN={["1079-7114"]}, DOI={10.1103/physrevlett.92.075503}, abstractNote={Using a new, parameter-free first principles strategy for modeling sublimation growth, we show that while Al and N2 dominate gas concentrations in AlN sublimation growth chambers under typical growth conditions, N2 is undersaturated with respect to the crystal and therefore cannot be a growth precursor. Instead, our calculations predict that the nitrogen-containing precursors are Al(n)N (n=2,3,4), in stark contrast to assumptions used in all previous modeling studies of this system.}, number={7}, journal={PHYSICAL REVIEW LETTERS}, author={Li, YX and Brenner, DW}, year={2004}, month={Feb} }
 @article{brenner_schlesser_sitar_dalmau_collazo_li_2004, title={Model for the influence of boron impurities on the morphology of AIN grown by physical vapor transport}, volume={560}, ISSN={["1879-2758"]}, DOI={10.1016/j.susc.2004.05.003}, abstractNote={We propose that the reduction of the Schwoebel barrier by trace B impurities is responsible for the relatively flat c-plane morphology observed in AlN crystals that are deposited via physical vapor transport in BN crucibles relative to crystals grown in boron-free conditions. The model is supported by molecular statics calculations that predict that B substitutional impurities are energetically preferred at steps on the (0 0 0 1) surface, and that these impurities enhance binding and incorporation of growth species onto steps.}, number={1-3}, journal={SURFACE SCIENCE}, author={Brenner, DW and Schlesser, R and Sitar, Z and Dalmau, R and Collazo, R and Li, Y}, year={2004}, month={Jul}, pages={L202–L206} }
 @article{li_fedkiw_khan_2002, title={Lithium/V6O13 cells using silica nanoparticle-based composite electrolyte}, volume={47}, ISSN={["1873-3859"]}, DOI={10.1016/S0013-4686(02)00326-2}, abstractNote={The electrochemical behavior of Li/V6O13 cells is investigated at room temperature (22 °C) both in liquid electrolyte consisting of oligomeric poly(ethyleneglycol)dimethylether+lithium bis(trifluoromethylsulfonylimide) and composite electrolytes formed by blending the liquid electrolyte with silica nanoparticles (fumed silica). The addition of fumed silica yields a gel-like electrolyte that demonstrates the desirable property of suppressing lithium dendrite growth due to the rigidity and immobility of the electrolyte structure. The lithium/electrolyte interfacial resistance for composite gel electrolytes is less than that for the corresponding base-liquid electrolyte, and the charge–discharge cycle performance and electrochemical efficiency for the Li/V6O13 cell is significantly improved. The effect of fumed silica surface group on the electrochemical performance is discussed; the native hydrophilic silanol surface group appears better than fumed silica that is modified with a hydrophobic octyl surface moiety.}, number={24}, journal={ELECTROCHIMICA ACTA}, author={Li, YX and Fedkiw, PS and Khan, SA}, year={2002}, month={Sep}, pages={3853–3861} }
 @article{aneja_arya_li_murray_manuszak_2000, title={Climatology of diurnal trends and vertical distribution of ozone in the atmospheric boundary layer in urban North Carolina}, volume={50}, ISSN={["1047-3289"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-0033627172&partnerID=MN8TOARS}, DOI={10.1080/10473289.2000.10463984}, abstractNote={ABSTRACT Vertical measurements of ozone were made on a 610-m-tall tower located about 15 km southeast of Raleigh, NC, as part of an effort by the state of North Carolina to develop a state implementation plan (SIP) for ozone control in the Raleigh Metropolitan Statistical Area. During summer 1993, 1994, and 1995, ozone was monitored at ground level, 250 m, and 433 m. Boundary layer wind, temperature, and other meteorological variable profiles were determined from balloon soundings. During summer 1996 and 1997, ozone was monitored at ground level, 76 m, 128 m, and 433 m. This paper presents the analysis and discussion of the five-year data. The evolutions of the convective boundary layer during daytime and the stable nocturnal boundary layer (NBL) were found to have marked impacts on ozone concentrations. A strong diurnal pattern, with an afternoon maximum and an early morning minimum, was dominant at ground level, but it was much weaker at elevated levels and insignificant above the NBL at night. Ozone deposition velocities at night during the measurement periods were estimated to range from 0.09 to 0.64 cm/sec. We found evidence of regional transport of ozone and/or its precursors from northwest and north of the site, which may play a role in high ozone events in the Raleigh-Durham area.}, number={1}, journal={JOURNAL OF THE AIR & WASTE MANAGEMENT ASSOCIATION}, author={Aneja, VP and Arya, SP and Li, YX and Murray, GC and Manuszak, TL}, year={2000}, month={Jan}, pages={54–64} }
 @article{aneja_mathur_arya_li_murray_manuszak_2000, title={Coupling the vertical distribution of ozone in the atmospheric boundary layer}, volume={34}, ISSN={["0013-936X"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-0034195280&partnerID=MN8TOARS}, DOI={10.1021/es990997+}, abstractNote={Vertical measurements of ozone were made on a 610 m tall tower located about 15 km southeast of Raleigh, NC, as part of an effort by the State of North Carolina to develop a State Implementation Plan (SIP) for ozone control in the Raleigh Metropolitan Statistical Area and other metropolitan areas in the state. Ozone was monitored at 10, 250, and 433 m height levels during the summer months of 1993−1995 and at 10, 76, 128, and 433 m height levels during the summer months of 1996−1997. A regional atmospheric chemistry/transport model, called Multiscale Air Quality Simulation Platform (MAQSIP), was also employed to simulate three-dimensional O3 distribution over the eastern United States for a 2-month period (June 1−July 31, 1995). Through complementary analyses of the 5-year data and the modeling results, this paper examines the vertical distribution of ozone concentrations in the atmospheric boundary layer with the emphasis on the contribution of residual ozone aloft to the ground level ozone enhancement d...}, number={11}, journal={ENVIRONMENTAL SCIENCE & TECHNOLOGY}, author={Aneja, VP and Mathur, R and Arya, SP and Li, YX and Murray, GC and Manuszak, TL}, year={2000}, month={Jun}, pages={2324–2329} }