[1] BARTELS-RAUSCH T. Chemistry: Ten things we need to know about ice and snow [J]. Nature, 2013, 494(7435): 27-29. doi: 10.1038/494027a
[2] BARTELS-RAUSCH T, JACOBI H W, KAHAN T F, et al. Relationship between snow microstructure and physical and chemical processes [J]. Atmospheric Chemistry and Physics, 2012, 12: 30409-30541.
[3] HUTHWELKER T, AMMANN M, PETER T. The uptake of acidic gases on ice [J]. Chemical Reviews, 2006, 106(4): 1375-1444. doi: 10.1021/cr020506v
[4] ABBATT J P D. Interactions of atmospheric trace gases with ice surfaces: Adsorption and reaction [J]. Chemical Reviews, 2003, 103(12): 4783-4800. doi: 10.1021/cr0206418
[5] DOMINÉ F, CABANES A, LEGAGNEUX L. Structure, microphysics, and surface area of the Arctic snowpack near Alert during the ALERT 2000 campaign [J]. Atmospheric Environment, 2002, 36(15/16): 2753-2765.
[6] BARTELS-RAUSCH T, JACOBI H W, KAHAN T F, et al. A review of air–ice chemical and physical interactions (AICI): liquids, quasi-liquids, and solids in snow [J]. Atmospheric Chemistry and Physics, 2014, 14(3): 1587-1633. doi: 10.5194/acp-14-1587-2014
[7] KAHAN T F, ZHAO R, DONALDSON D J. Hydroxyl radical reactivity at the air-ice interface [J]. Atmospheric Chemistry and Physics, 2010, 10(2): 843-854. doi: 10.5194/acp-10-843-2010
[8] DOMINÉ F, SHEPSON P B. Air-snow interactions and atmospheric chemistry [J]. Science, 2002, 297(5586): 1506-1510. doi: 10.1126/science.1074610
[9] DALY G L, WANIA F. Simulating the influence of snow on the fate of organic compounds [J]. Environmental Science & Technology, 2004, 38(15): 4176-4186.
[10] MCNEILL V F, GRANNAS A M, ABBATT J P D, et al. Organics in environmental ices: Sources, chemistry, and impacts [J]. Atmospheric Chemistry and Physics, 2012, 12(20): 9653-9678. doi: 10.5194/acp-12-9653-2012
[11] ARELLANO L, FERNÁNDEZ P, TATOSOVA J, et al. Long-range transported atmospheric pollutants in snowpacks accumulated at different altitudes in the Tatra Mountains (Slovakia) [J]. Environmental Science & Technology, 2011, 45(21): 9268-9275.
[12] GERBER R B, VARNER M E, HAMMERICH A D, et al. Computational studies of atmospherically-relevant chemical reactions in water clusters and on liquid water and ice surfaces [J]. Accounts of Chemical Research, 2015, 48(2): 399-406. doi: 10.1021/ar500431g
[13] JEDLOVSZKY P, PÁRTAY L, HOANG P N M, et al. Determination of the adsorption isotherm of methanol on the surface of ice. an experimental and grand canonical Monte Carlo simulation study [J]. Journal of the American Chemical Society, 2006, 128(47): 15300-15309. doi: 10.1021/ja065553+
[14] DARVAS M, PICAUD S, JEDLOVSZKY P. Molecular dynamics simulation of the adsorption of oxalic acid on an ice surface [J]. ChemPhysChem, 2010, 11(18): 3971-3979. doi: 10.1002/cphc.201000513
[15] KISS B, PICAUD S, SZŐRI M, et al. Adsorption of formamide at the surface of amorphous and crystalline ices under interstellar and tropospheric conditions. A grand canonical Monte Carlo simulation study [J]. The Journal of Physical Chemistry. A, 2019, 123(13): 2935-2948. doi: 10.1021/acs.jpca.9b00850
[16] DARVAS M, LASNE J, LAFFON C, et al. Adsorption of acetaldehyde on ice as seen from computer simulation and infrared spectroscopy measurements [J]. Langmuir:the ACS Journal of Surfaces and Colloids, 2012, 28(9): 4198-4207. doi: 10.1021/la204472k
[17] LIU Y, SHAO M, FU L L, et al. Source profiles of volatile organic compounds (VOCs) measured in China: Part I [J]. Atmospheric Environment, 2008, 42(25): 6247-6260. doi: 10.1016/j.atmosenv.2008.01.070
[18] GUO H, SO K L, SIMPSON I J, et al. C1-C8 volatile organic compounds in the atmosphere of Hong Kong: Overview of atmospheric processing and source apportionment [J]. Atmospheric Environment, 2007, 41(7): 1456-1472. doi: 10.1016/j.atmosenv.2006.10.011
[19] MASSOLO L, REHWAGEN M, PORTA A, et al. Indoor-outdoor distribution and risk assessment of volatile organic compounds in the atmosphere of industrial and urban areas [J]. Environmental Toxicology, 2010, 25(4): 339-349.
[20] CAZIER F, GENEVRAY P, DEWAELE D, et al. Characterisation and seasonal variations of particles in the atmosphere of rural, urban and industrial areas: Organic compounds [J]. Journal of Environmental Sciences, 2016, 44: 45-56. doi: 10.1016/j.jes.2016.01.014
[21] MÉSZÁR Z E, HANTAL G, PICAUD S, et al. Adsorption of aromatic hydrocarbon molecules at the surface of ice, as seen by grand canonical Monte Carlo simulation [J]. The Journal of Physical Chemistry C, 2013, 117(13): 6719-6729. doi: 10.1021/jp401532x
[22] PETITJEAN M, HANTAL G, CHAUVIN C, et al. Adsorption of benzaldehyde at the surface of ice, studied by experimental method and computer simulation [J]. Langmuir, 2010, 26(12): 9596-9606. doi: 10.1021/la100169h
[23] FU Z H, HE N, ZHOU P T, et al. Grand canonical Monte Carlo simulation on adsorption of aniline on the ice surface [J]. Journal of Molecular Liquids, 2019, 290: 111221. doi: 10.1016/j.molliq.2019.111221
[24] FU Z H, HE N, ZHOU P T, et al. Adsorption of nitrobenzene on the surface of ice: A grand canonical Monte Carlo simulation study [J]. The Journal of Physical Chemistry C, 2017, 121(29): 15746-15755. doi: 10.1021/acs.jpcc.7b03531
[25] XU C, WANG L M. Atmospheric oxidation mechanism of phenol initiated by OH radical [J]. The Journal of Physical Chemistry. A, 2013, 117(11): 2358-2364. doi: 10.1021/jp308856b
[26] NOLTE C G, SCHAUER J J, CASS G R, et al. Highly polar organic compounds present in wood smoke and in the ambient atmosphere [J]. Environmental Science & Technology, 2001, 35(10): 1912-1919.
[27] SCHAUER J J, KLEEMAN M J, CASS G R, et al. Measurement of emissions from air pollution sources. 5. C1−C32 organic compounds from gasoline-powered motor vehicles [J]. Environmental Science & Technology, 2002, 36(6): 1169-1180.
[28] BRODZINSKY R, SINGH H B. Volatile organic chemicals in the atmosphere: An assessment of available data[M]. US Environmental Protection Agency, Environmental Sciences Research Laboratory, 1983.
[29] BONONI F C, CHEN Z K, ROCCA D, et al. Bathochromic shift in the UV-visible absorption spectra of phenols at ice surfaces: Insights from first-principles calculations [J]. The Journal of Physical Chemistry. A, 2020, 124(44): 9288-9298. doi: 10.1021/acs.jpca.0c07038
[30] SUMI I, FÁBIÁN B, PICAUD S, et al. Adsorption of fluorinated methane derivatives at the surface of ice under tropospheric conditions, as seen from grand canonical Monte Carlo simulations [J]. The Journal of Physical Chemistry C, 2016, 120(31): 17386-17399. doi: 10.1021/acs.jpcc.6b04300
[31] RICK S W. A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums [J]. The Journal of Chemical Physics, 2004, 120(13): 6085-6093. doi: 10.1063/1.1652434
[32] ABASCAL J L F, VEGA C. A general purpose model for the condensed phases of water: TIP4P/2005 [J]. The Journal of Chemical Physics, 2005, 123(23): 234505. doi: 10.1063/1.2121687
[33] MAHONEY M W, JORGENSEN W L. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions [J]. The Journal of Chemical Physics, 2000, 112(20): 8910-8922. doi: 10.1063/1.481505
[34] CALEMAN C, van MAAREN P J, HONG M Y, et al. Force field benchmark of organic liquids: Density, enthalpy of vaporization, heat capacities, surface tension, isothermal compressibility, volumetric expansion coefficient, and dielectric constant [J]. Journal of Chemical Theory and Computation, 2012, 8(1): 61-74. doi: 10.1021/ct200731v
[35] JORGENSEN W L, LAIRD E R, NGUYEN T B, et al. Monte Carlo simulations of pure liquid substituted benzenes with OPLS potential functions [J]. Journal of Computational Chemistry, 1993, 14(2): 206-215. doi: 10.1002/jcc.540140208
[36] PRICE M L P, OSTROVSKY D, JORGENSEN W L. Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field [J]. Journal of Computational Chemistry, 2001, 22(13): 1340-1352. doi: 10.1002/jcc.1092
[37] VÁCHA R, JUNGWIRTH P, CHEN J, et al. Adsorption of polycyclic aromatic hydrocarbons at the air-water interface: Molecular dynamics simulations and experimental atmospheric observations [J]. Physical Chemistry Chemical Physics:PCCP, 2006, 8(38): 4461-4467. doi: 10.1039/B610253K
[38] VÁCHA R, SLAVÍČEK P, MUCHA M, et al. Adsorption of atmospherically relevant gases at the air/water interface:   Free energy profiles of aqueous solvation of N2, O2, O3, OH, H2O, HO2, and H2O2 [J]. The Journal of Physical Chemistry A, 2004, 108(52): 11573-11579. doi: 10.1021/jp046268k
[39] HESS B, KUTZNER C, van der SPOEL D, et al. GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation [J]. Journal of Chemical Theory and Computation, 2008, 4(3): 435-447. doi: 10.1021/ct700301q
[40] HIRSCH T K, OJAMÄE L. Quantum-chemical and force-field investigations of ice ih:   Computation of proton-ordered structures and prediction of their lattice energies [J]. The Journal of Physical Chemistry B, 2004, 108(40): 15856-15864. doi: 10.1021/jp048434u
[41] BOCKSTEDTE M, MICHL A, KOLB M, et al. Incomplete bilayer termination of the ice (0001) surface [J]. The Journal of Physical Chemistry C, 2016, 120(2): 1097-1109. doi: 10.1021/acs.jpcc.5b10836
[42] NETZ R R, HORINEK D. Progress in modeling of ion effects at the vapor/water interface [J]. Annual Review of Physical Chemistry, 2012, 63: 401-418. doi: 10.1146/annurev-physchem-032511-143813
[43] BUCH V, SIGURD B, PAUL DEVLIN J, et al. Solid water clusters in the size range of tens-thousands of H2O: A combined computational/spectroscopic outlook [J]. International Reviews in Physical Chemistry, 2004, 23(3): 375-433. doi: 10.1080/01442350412331316124
[44] HONTI B, SZŐRI M, JEDLOVSZKY P. Description of the interfacial behavior of benzonitrile at icy surfaces by grand canonical Monte Carlo simulations [J]. The Journal of Physical Chemistry. A, 2022, 126(7): 1221-1232. doi: 10.1021/acs.jpca.1c10749
[45] SÁNCHEZ M A, KLING T, ISHIYAMA T, et al. Experimental and theoretical evidence for bilayer-by-bilayer surface melting of crystalline ice [J]. Proceedings of the National Academy of Sciences of the United States of America, 2017, 114(2): 227-232. doi: 10.1073/pnas.1612893114
[46] KLING T, KLING F, DONADIO D. Structure and dynamics of the quasi-liquid layer at the surface of ice from molecular simulations [J]. The Journal of Physical Chemistry C, 2018, 122(43): 24780-24787. doi: 10.1021/acs.jpcc.8b07724
[47] PICAUD S, JEDLOVSZKY P. Molecular-scale simulations of organic compounds on ice: Application to atmospheric and interstellar sciences [J]. Molecular Simulation, 2019, 45(4/5): 403-416.
[48] MEZEI M. MMC: Monte Carlo program for simulation of molecular assemblies [EB/OL]. [2020-07-10]
[49] MEZEI M. A cavity-biased (T, V, μ) Monte Carlo method for the computer simulation of fluids [J]. Molecular Physics, 1980, 40(4): 901-906. doi: 10.1080/00268978000101971
[50] FRISCH M J, TRUCKS G W, SCHLEGEL H B, et al. Gaussian 09 [CP]. Wallingford, CT: Gaussian, Inc, 2009.
[51] SANDER R. Compilation of Henry's law constants (version 4.0) for water as solvent [J]. Atmospheric Chemistry and Physics, 2015, 15(8): 4399-4981. doi: 10.5194/acp-15-4399-2015
[52] O'NIEL M J. The merck index: An encyclopedia of chemicals, drugs, and bilogicals, (13th ed)[M]. Whitehouse station, NJ: Merck and Co. , Inc. , 2001.
[53] CHICKOS J S, HOSSEINI S, HESSE D G. Determination of vaporization enthalpies of simple organic molecules by correlations of changes in gas chromatographic net retention times [J]. Thermochimica Acta, 1995, 249: 41-62. doi: 10.1016/0040-6031(95)90670-3
[54] KUDCHADKER S A, KUDCHADKER A P, WILHOIT R C, et al. Ideal gas thermodynamic properties of phenol and cresols [J]. Journal of Physical and Chemical Reference Data, 1978, 7(2): 417-423. doi: 10.1063/1.555573
[55] PAGLIAI M, CARDINI G, RIGHINI R, et al. Hydrogen bond dynamics in liquid methanol [J]. The Journal of Chemical Physics, 2003, 119(13): 6655-6662. doi: 10.1063/1.1605093
[56] da SILVA J A, MOREIRA F G, dos SANTOS V M L, et al. Hydrogen bond networks in water and methanol with varying interaction strengths [J]. Physical Chemistry Chemical Physics:PCCP, 2011, 13(2): 593-603. doi: 10.1039/C0CP01204A
[57] ZHANG N, RUAN X H, SONG Y C, et al. Molecular dynamics simulation of the hydration structure and hydrogen bonding behavior of phenol in aqueous solution [J]. Journal of Molecular Liquids, 2016, 221: 942-948. doi: 10.1016/j.molliq.2016.06.048