Molecular dynamics simulation study used in systems with supercritical water
-
Hui Jin
Hui Jin, Ph.D. , has been engaged in coal supercritical water gasification, hydrogen production and power generation technology (supercritical water /coal), and the harmless organic wastes treatment and utilization. He had published 46 (25/21) SCI papers as first author/corresponding author and published/applied for 15 national invention patents. He is director of the New Energy Multiphase Flow Institute, director of the board of the Chinese Institute of Electrical Engineering, and director of the Space Materials Science and Technology branch of China Society for Materials Research. He has been a guest editor ofInternational Journal Hydrogen Energy and Renewable Energy ., Weijing Ding
, Bin BaiWeijing Ding has been engaged in coal supercritical water gasification, biomass pyrolysis, syngas production, organic waste harmless treatment and utilization. Ding was engaged in the research of biomass thermal conversion and utilization, and studied the catalytic pyrolysis behavior of Chinese herb residues. Ding assisted supervisors to complete two national science and technology support programs and a number of provincial fund projects, and presided over and completed a postgraduate scientific and technological innovation project on catalytic conversion of biomass for gas production. and Changqing CaoBin Bai has been engaged in coal supercritical water gasification, biomass pyrolysis, syngas production, and organic waste treatment and utilization. He did research on biomass thermal conversion and utilization, studied the catalytic pyrolysis behavior of biomass, and assisted supervisors to complete a provincial fund project.
Abstract
Supercritical water (SCW) is a green solvent. The supercritical fluids have been increasingly concerned and studied in many areas such as SCW gasification, biofuel production, SCW hydrothermal conversion, organic wastes treatment and utilization, nanotechnology, etc. Because of the severe circumstances and rapid reactions in supercritical water, it is difficult for experimental researchers to disentangle various fundamental reaction steps from the intermediate and product distributions. From this perspective, molecular dynamics (MD) simulation based on quantum chemistry is an efficient tool for studying and exploring complex molecular systems. In recent years, molecular simulations and quantum chemical calculations have become powerful for illustrating the possible internal mechanism of a complex system. However, now there is no literature about the overview of MD simulation study of the system with SCW. Therefore, in this paper, an overview of MD simulation investigation applied in various systems with SCW is presented. In the current review we explore diverse research areas. Namely, the applications of MD simulation on investigating the properties of SCW, pyrolysis/gasification systems with SCW, dissolution systems and oxidation systems with SCW were summarized. And the corresponding problems in diverse systems were discussed. Furthermore, the advances and problems in MD simulation study were also discussed. Finally, possible directions for future research were outlined. This work is expected to be one reference for the further theoretical and molecular simulation investigations of systems involving SCW.
Funding source: China National Key Research and Development Plan Project
Award Identifier / Grant number: 2016YFB0600100
Funding source: National Natural Science Foundation of China
Award Identifier / Grant number: 51922086
Funding source: Natural Science Basic Research Plan in Shaanxi Province of China
Award Identifier / Grant number: 2018JQ5172
About the authors

Hui Jin, Ph.D., has been engaged in coal supercritical water gasification, hydrogen production and power generation technology (supercritical water /coal), and the harmless organic wastes treatment and utilization. He had published 46 (25/21) SCI papers as first author/corresponding author and published/applied for 15 national invention patents. He is director of the New Energy Multiphase Flow Institute, director of the board of the Chinese Institute of Electrical Engineering, and director of the Space Materials Science and Technology branch of China Society for Materials Research. He has been a guest editor of International Journal Hydrogen Energy and Renewable Energy.
Weijing Ding has been engaged in coal supercritical water gasification, biomass pyrolysis, syngas production, organic waste harmless treatment and utilization. Ding was engaged in the research of biomass thermal conversion and utilization, and studied the catalytic pyrolysis behavior of Chinese herb residues. Ding assisted supervisors to complete two national science and technology support programs and a number of provincial fund projects, and presided over and completed a postgraduate scientific and technological innovation project on catalytic conversion of biomass for gas production.
Bin Bai has been engaged in coal supercritical water gasification, biomass pyrolysis, syngas production, and organic waste treatment and utilization. He did research on biomass thermal conversion and utilization, studied the catalytic pyrolysis behavior of biomass, and assisted supervisors to complete a provincial fund project.
Acknowledgments
This work was supported by the China National Key Research and Development Plan Project [grant number 2016YFB0600100]; and the National Natural Science Foundation of China [grant number 51922086].
References
Agrawalla, S., Van Duin, A.C.T., 2011. Development and application of a reactive force field for hydrogen combustion. J. Phys. Chem. 115, 960–972. https://doi.org/10.1021/jp108325e.Search in Google Scholar PubMed
Abou-Tayoun, N., Chebbi, R., 2017. Thermal conductivity of liquid water and water-copper nanofluid from equilibrium molecular dynamics simulation. J. Comput. Theor. Nanosci. 14, 3237–3245. https://doi.org/10.1166/jctn.2017.6621.Search in Google Scholar
Aspromonte, S.G., Romero, A., Boix, A.V., Alonso, E., 2019. Hydrolysis of cellulose to glucose by supercritical water and silver mesoporous zeolite catalysts. Cellulose 26, 2471–2485. https://doi.org/10.1007/s10570-018-2221-5.Search in Google Scholar
Akiya, N., Savage, P.E., 2002. Roles of water for chemical reactions in high temperature water. Chem. Rev. 102, 2725–2750. https://doi.org/10.1002/chin.200243293.Search in Google Scholar
Amani, M.J., Gray, M.R., Shaw, J.M., 2014. The phase behavior of Athabasca bitumen+toluene+water mixtures. Fluid Phase Equilibr. 370, 75–84. https://doi.org/10.1016/j.fluid.2014.02.028.Search in Google Scholar
Ai, L., Zhou, Y., Huang, H., Lv, Y., Chen, M., 2018. A reactive force filed molecular dynamics simulation of nickel oxidation in supercritical water. J. Supercrit. Fluids 133, 421–428. https://doi.org/10.1016/j.supflu.2017.10.025.Search in Google Scholar
Al-Duri, B., Kings, I.N., 2018. Chapter 16: Supercritical water oxidation: The next generation for abatement of unrecyclable waste of hazardous nature and complex composition. RSC Green Chem. 16, 476–511. https://doi.org/10.1039/9781788013543-00476.Search in Google Scholar
Bolmatov, D., Brazhkin, V.V., Trachenko, K., 2013. Thermodynamic behavior of supercritical matter. Nat. Commun. 4, 2331. https://doi.org/10.1038/ncomms3331.Search in Google Scholar PubMed
Bai, B., Liu, Y., Zhang, H., Zhou, F., Han, X., Wang, Q., Jin, H., 2019. Experimental investigation on gasification characteristics of polyethylene terephthalate (PET) microplastics in supercritical water. Fuel 262, 116630. https://doi.org/10.1016/j.fuel.2019.116630.10.1016/j.fuel.2019.116630Search in Google Scholar
Bai, B., Wang, W., Jin, H., 2020. Experimental study on gasification performance of polypropylene (PP) plastics in supercritical water. Energy 191, 116527. https://doi.org/10.1016/j.energy.2019.116527.Search in Google Scholar
Benjamin, I., 1992. Theoretical study of the water/1,2-dichloroethane interface: structure, dynamics, and conformational equilibria at the liquid-liquid interface. J. Phys. Chem. 97, 1432–1445. https://doi.org/10.1063/1.463219.Search in Google Scholar
Bordat, P., Bégué, D., Brown, R., Marbeuf, A., Cardy, H., Baraille, I., 2012. The IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling. Int. J. Quantum Chem. 112, 2578–2584. https://doi.org/10.1002/qua.23286.Search in Google Scholar
Buchner, R., Barthel, J., 2001. Dielectric relaxation in solutions. Ann. Rep. 97, 349–382. https://doi.org/10.1039/b101629f.Search in Google Scholar
Bermejo, M.D., Cocero, M.J., 2010. Supercritical water oxidation: A technical review. AIChE J. 52, 3933–3951. https://doi.org/10.1002/aic.10993.Search in Google Scholar
Bourg, I.C., Steefel, C.I., 2012. Molecular dynamics simulations of water structure and diffusion in silica nanopores. J. Phys. Chem. 116, 11556–11564. https://doi.org/10.1021/jp301299a.Search in Google Scholar
Cai, S., Hu, Z., Li, J., Zhang, X., 2018. Molecular dynamics simulation of infinite dilutiondiffusivity of carbon dioxide in supercritical water. Int. J. Mod. Phys. B 32, 1850296–1850296. https://doi.org/10.1142/s021797921850296x.Search in Google Scholar
Chang, T., Dang, L., 1996. Molecular dynamics simulations of CCl4-H2O liquid-liquid interface with polarizable potential models. J. Phys. Chem. 104, 6772–6783. https://doi.org/10.1063/1.471344.Search in Google Scholar
Chen, Z., Chen, Z.L., Yin, F., Wang, G., Chen, H., He, C., Xu, Y., 2017. Supercritical water oxidation of oil-based drill cuttings. J. Hazard. Mater. 332, 205–213. https://doi.org/10.1016/j.jhazmat.2017.03.001.Search in Google Scholar PubMed
Chen, Z., Chen, H.Z., Liu, X., He, C., Yue, D., Xu, Y., 2018. An inclined plug-flow reactor design for supercritical water oxidation. Chem. Eng. J. 343, 351–361. https://doi.org/10.1016/j.cej.2018.03.018.Search in Google Scholar
Cai, S., Zhang, Y., Hu, Z., Zhang, X., 2019. Molecular dynamics simulation of the diffusion of carbon dioxide in supercritical water. Bull. Sci. Technol. 2, 1–5. https://en.cnki.com.cn/Article_en/CJFDTotal-KJTB201902001.htm.Search in Google Scholar
Chen, M., Min, R., Zhou, J., Hu, H., Lin, B., 2010. Molecular dynamics simulation of water molecules in carbon nanocapsule. Acta Phys. Chim. Sini. 59, 5148–5153. https://www.oalib.com/paper/1444772.10.7498/aps.59.5148Search in Google Scholar
Chialvo Ariel, A., Cummings Peter, T., 1996. Microstructure of Ambient and Supercritical Water. Direct Comparison between Simulation and Neutron Scattering Experiments. J. Phys. Chem. 100, 1309–1316. https://doi.org/10.1021/jp951445q.Search in Google Scholar
Cao, W., Cao, C., Guo, L., Jin, H., Dargusch, M.S., 2017. Gasification of diosgenin solid waste for hydrogen production in supercritical water. Int. J. Hydrogen Energy 42, 9448–9457. https://doi.org/10.1016/j.ijhydene.2017.03.115.Search in Google Scholar
Chen, Q., Yang, J., Jin, H., Wang, Y., 2018. Simultaneous treatment of copper wastewater and biomass waste in supercritical water. J. Supercrit. Fluids 138, 143–146. https://doi.org/10.1016/j.supflu.2018.04.014.Search in Google Scholar
Choudhary, A., Chandra, A., 2019. An ab initio molecule dynamics study benzene in water at supercritical conditions: Structure, dynamics, and polarity of hydration shell water and the solute. J. Phys. Chem. 151, 044508–044508. https://doi.org/10.1063/1.5094570.Search in Google Scholar PubMed
Cheng, Z., Ding, Y., Zhao, L., Yuan, P., Yuan, W., 2009. Effects of supercritical water in vacuum residue upgrading. J. Supercrit. Fluids 23, 3178–3183. https://doi.org/10.1063/1.5094570.Search in Google Scholar
Evans, R., Marconi, U.M.B., Tarazona, P., 1986. Fluids in narrow pores: Adsorption, capillary condensation, and critical points. J. Phys. Chem. 84, 2376. https://doi.org/10.1063/1.450352.Search in Google Scholar
Fernandes, P.A., Cordeiro, M.N.D.S., Gomes, J.A.N.F., 1999. Molecular dynamics simulation of the water/2-Heptanone liquid-liquid interface. J. Phys. Chem. B 103, 6290–6299. https://doi.org/10.1021/jp9844213.Search in Google Scholar
Fomin Yu, D., Ryzhov, V.N., Tsiok, E.N., Brazhkin, V.V., Trachenko, K., 2015. Direct evidence for strong crossover of collective excitations and positive sound dispersion in the supercritical state. Physics 28, 1–6. https://doi.org/10.1088/0953-8984/28/43/43LT01.Search in Google Scholar PubMed
Gelb, L.D., Gubbins, K.E., Radhakrisknan, R., Sliwinska-Bartkowiak, M., 1999. Phase separation in confined systems. Rep. Prog. Phys. 62, 1573–1659. https://doi.org/10.1088/0034-4885/62/12/201.Search in Google Scholar
Gollakata, A.R.K., Kishore, N., Gu, S., 2018. A review on hydrothermal liquefaction of biomass. Renew. Sustain. Energy Rev. 81, 1378–1392. https://doi.org/10.1016/j.rser.2017.05.178.Search in Google Scholar
Gao, M., Li, X., Guo, L., 2018. Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics. Fuel Process. Technol. 178, 197–205. https://doi.org/10.1016/j.fuproc.2018.05.011.Search in Google Scholar
Han, Y., Jiang, D., Zhang, J., Li, W., Gan, Z., Gu, J., 2016. Development,applications and challenges of ReaxFF reactive force field in molecular simulations. Front. Chem. Sci. Eng. 10, 16–38. https://doi.org/10.1007/s11705-015-1545-z.Search in Google Scholar
Hannay, J.B., Hogarth, J., 1879. On the solubility of solids in gases. Proc. Roy. Soc. Lond. 30, 178–188. https://doi.org/10.2307/113561.Search in Google Scholar
Honma, T., Inomata, H., 2014. Density functional theory study of glyceraldehydes conversion in supercritical. J. Supercrit. Fluids 90, 1–7. https://doi.org/10.1016/j.supflu.2014.03.007.Search in Google Scholar
Hooper, J., 2013. Aluminum/water reactions under extreme conditions. Bull. Am. Phys. Soc. 58: Presented at the APS March Meeting, Baltimore, Maryland. https://www.researchgate.net/publication/258751682_Aluminumwater_reactions_und er_extreme_conditions.Search in Google Scholar
Holmboe, M., Bourg, I.C., 2013. Molecular dynamics simulations of water and sodium diffusion in smectite interlayer nanopores as a function of pore size and temperature. J. Phys. Chem. 118, 1001–1013. https://doi.org/10.1021/jp408884g.Search in Google Scholar
Jedlovszky, P., Vincze, A., Horvai, G., 2004. Full description of the orientational statistics of molecules near to interfaces.water at the interface with CCl4. Phys. Chem. Chem. Phys. 6, 1874–1879. https://doi.org/10.1039/B313231P.Search in Google Scholar
Jiang, D., Wang, Y., Zhang, M., Li, W., Han, Y., 2017. H2 and CO production through coking wastewater in supercritical water condition: ReaxFF reactive molecular dynamics simulation. Int. J. Hydrogen Energy 42, 9667–9678. https://doi.org/10.1016/j.ijhydene.2017.03.164.Search in Google Scholar
Jin, H., Lu, Y., Liao, B., Guo, L., Zhang, X., 2010. Hydrogen production by coal gasification in supercritical water with a fluidized bed reactor. Int. J. Hydrogen Energy 35, 7151–7160. https://doi.org/10.1016/j.ijhydene.2010.01.099.Search in Google Scholar
Jin, H., Guo, L., Guo, J., Ge, Z., Cao, C., Lu, Y., 2015a. Study on gasification kinetics of hydrogen production from lignite in supercritical water. Int. J. Hydrogen Energy 40, 7523–7529. https://doi.org/10.1016/j.ijhydene.2014.12.095.Search in Google Scholar
Jin, H., Ge, Z., Chen, Y., Liu, S., Ren, C., 2015b. Hydrogen production by Zhundong coal gasification in supercritical water. Int. J. Hydrogen Energy 40, 16096–16103. https://doi.org/10.1016/j.ijhydene.2015.09.003.Search in Google Scholar
Jin, H., Liu, S., Wei, W., Zhang, D., Cheng, Z., 2015c. Experimental investigation on hydrogen production by anthracene gasification in supercritical water. Energy Fuel 29, 6342–6346. https://doi.org/10.1021/acs.energyfuels.5b01558.Search in Google Scholar
Jin, H., Wu, Y., Zhu, C., Guo, L., Huang, J., 2016a. Molecular dynamic investigation on hydrogen production by furfural gasification in supercritical water. Int. J. Hydrogen Energy 41, 16064–16069. https://doi.org/10.1016/j.ijhydene.2016.04.214.Search in Google Scholar
Jin, H., Wu, Y., Guo, L., Su, X., 2016b. Molecular dynamic investigation on hydrogen production by polycyclic aromatic hydrocarbon gasification in supercritical water. Int. J. Hydrogen Energy 41, 3837–3843. https://doi.org/10.1016/j.ijhydene.2016.01.007.Search in Google Scholar
Jin, H., Chen, B., Zhao, X., Cao, C., 2017. Molecular dynamic simulation of hydrogen production by catalytic gasification of key intermediates of biomass in supercritical water. J. Energy Resour. Technol. 140, 041801–041801. https://doi.org/10.1115/1.4037814.Search in Google Scholar
Jin, H.H., Xu, B., Li, H., Ku, X., Fan, J., 2018. Numerical investigation of coal gasification in supercritical water with the ReaxFF molecular dynamics method. Int. J. Hydrogen Energy 43, 20513–20524. https://doi.org/10.1016/j.ijhydene.2018.09.163.Search in Google Scholar
Jin, H., Ding, W.J., Chen, B., Bai, B., Zhao, Q., Cao, C., 2020. A molecular dynamics simulation investigation on the solubility of polycyclic aromatic hydrogencarbons in supercritical water. J. Mol. Liq. 301, 112464. https://doi.org/10.1016/j.molliq.2020.112464.Search in Google Scholar
Kalinichev, A.G., 2017. Universality of hydrogen bond distributions in liquid and supercritical water. J. Mol. Liq. 241, 1038–1043. https://doi.org/10.1016/j.molliq.2017.06.114.Search in Google Scholar
Kalinichev, A.G., Bass, J.D., 1994. Hydrogen bonding in supercritical water: a Monte Carlo simulation. Chem. Phys. Lett. 231, 301–307. https://doi.org/10.1016/0009-2614(94)01245-8.Search in Google Scholar
Kumar, R., Schmidt, J.R., Skinner, J.L., 2007. Hydrogen bonding definations and dynamics in liquid water. J. Phys. Chem. 126, 204107–204112. https://doi.org/10.1063/1.2742385.Search in Google Scholar PubMed
Kraft, S., Vogel, F., 2017. Estimation of binary diffusion coefficients in supercritical water-a mini review. Ind. Eng. Chem. Res. 56, 4847–4855. https://doi.org/10.1021/acs.iecr.7b00382.Search in Google Scholar
Kallikragas, D.T., Svishchev, I.M., 2018. Atomistic simulations of corrosion related species in nano-cracks. Corrosion Sci. 135, 255–262. https://doi.org/10.1016/j.corsci.2018.02.056.Search in Google Scholar
Kiran, E., Brunner, G., Smith, R.L.Jr., 2009. The 20th anniversary of the Journal of Supercritical Fluids – A special issue on future directions in supercritical fluid science and technology. J. Supercrit. Fluids 47, 333–335. https://doi.org/10.1016/j.supflu.2008.12.001.Search in Google Scholar
Kiran, E., Brunner, G., Smith, R.L.Jr., Cocero, M.J.A., Welch, A., 2018. Perface the 30th, year special issue of the Journal of Supercritical Fluids-perspectives and opinions on current state and future directions. J. Supercrit. Fluids 134, 1. https://doi.org/10.1016/j.supflu.2018.02.003.Search in Google Scholar
Li, G., Lu, Y., 2018. Oxidation degradation of quinazoline in supercritical water: a combined ReaxFF and DFT study. Mol. Simulat. 44, 1508–1519. https://doi.org/10.1080/08927022.2018.1511901.Search in Google Scholar
Li, G., Xie, Q., Zhang, H., Guo, R., Wang, F., Liang, Y., 2014. Pyrolysis mechanism of metal-ion-exchanged lignite: a combined reactive force field and density functional theory study. Energy Fuel 28, 5373–5381. https://doi.org/10.1021/ef501156b.Search in Google Scholar
Li, H., Xu, B., Jin, H.H., Luo, K., Fan, J., 2019. Molecular dynamics investigation on the lignin gasification in supercritical water. Fuel Process. Technol. 192, 203–209. https://doi.org/10.1016/j.fuproc.2019.04.014.Search in Google Scholar
Lin, S., Suzuki, Y., Hatano, H., Harada, M., 2001. Hydrogen production from hydrocarbon by integration of water-carbon reaction and carbon dioxide removal(HyPr-RING method). Energy Fuel 15, 339–343. https://doi.org/10.1021/ef000089u.Search in Google Scholar
Lin, S., Harada, H., Suzuki, Y., Hatano, H., 2006. Continuous experiment regarding hydrogen production by coal/CaO reaction with steam(II) solid formation. Fuel 85, 1143–1150. https://doi.org/10.1016/j.fuel.2005.05.029.Search in Google Scholar
Liu, Y., Cao, B., 2020. Thermodynamic models for H2O-CO2-H2 mixtures in near-critical and supercritical regions of water. Int. J. Hydrogen Energy 45, 4297–4304. https://doi.org/10.1016/j.ijhydene.2019.12.084.Search in Google Scholar
Liu, Y., Hong, W., Cao, B., 2019a. Machine learning for predicting thermodynamic properties of pure fluids and their mixtures. Energy 188, 116091. https://doi.org/10.1016/j. energy.2019.116091.10.1016/j.energy.2019.116091Search in Google Scholar
Liu, X., Wang, T., He, M., 2019b. Investigation on the condensation process of HFO refrigerants by molecular dynamics simulation. J. Mol. Liq. 288, 111034. https://doi.org/10.1016/j.molliq.2019.111034.Search in Google Scholar
Lummen, N., 2010. ReaxFF-molecular dynamics simulations of non-oxidative and non-catalyzed thermal decomposition of methane at high temperature. Phys. Chem. Chem. Phys. 12, 7883–7893. https://doi.org/10.1039/c003367g.10.1039/c003367gSearch in Google Scholar
Ma, H., 2012. Density dependence of the entropy and the solvation shell structure in supercritical water via molecular dynamics simulation. J. Phys. Chem. 136, 2672–R. https://doi.org/10.1063/1.4720575.Search in Google Scholar
Ma, J., Dong, X., Yu, Y., Zheng, B., Zhang, M., 2014. The effects of alkalis on the dechlorination of o-chlorophenol in supercritical water: molecular dynamics simulation and experiment. Chem. Eng. J. 241, 268–272. https://doi.org/10.1016/j.cej.2013.12.020.Search in Google Scholar
Ma, T., Hu, T., Jiang, D., Zhang, J., Li, W., Han, Y., Örmeci, B., 2018. Treatment of penicillin with supercritical water oxidation: Experimental study of combined ReaxFF molecular dynamics. Kor. J. Chem. Eng. 35, 900–908. https://doi.org/10.1007/s11814-017-0341-5.Search in Google Scholar
Mao, Q., Van Duin, A.C.T., Luo, K., 2017. Formation of incipient soot particles from polycyclic aromatic hydrocarbons: a ReaxFF molecular dynamics study. Carbon 121, 380–388. https://doi.org/10.1016/j.carbon.2017.06.009.Search in Google Scholar
Martí, J., Guàrdia, E., Gordillo, M.C., 2002. Reorientational motions in sub- and supercritical water under extreme confinement. Chem. Phys. Lett. 365, 536–541. https://doi.org/10.1016/S0009-2614(02)01529-4.Search in Google Scholar
Martí, J., Sala, J., Guàrdia, E., Gordillo, M.C., 2009. Molecular dynamics simulations of supercritical water confined within a carbon-silt pore. Phys. Educ. Rev. 79, 031606–031606. https://doi.org/10.1103/PhysRevE.79.031606.Search in Google Scholar PubMed
Martí, J., Sala, J., Guàrdia, E., 2010. Molecular dynamics simulations of water confined in graphene nanochannels: From ambient to supercritical environments. J. Mol. Liq. 153, 72–78. https://doi.org/10.1016/j.molliq.2009.09.015.Search in Google Scholar
Masunov, A.E., Atlanov, A.A., Vasu, S.S., 2016. Molecular dynamics study of combustion reactions in a supercritical environment.part 1: carbon dioxide amnd water force field parameters refitting and critical isotherms of binary mixtures. Energy Fuel 30, 9622–9627. https://doi.org/10.1021/acs.energyfuels.6b01927.Search in Google Scholar
Morimoto, M., Sugimoto, Y., Saotome, Y., Sato, S., Takanohashi, T., 2010. Effect of supercritical water on upgrading reaction of oil sand bitumen. J. Supercrit. Fluids 55, 223–231. https://doi.org/10.1016/j.supflu.2010.08.002.Search in Google Scholar
Morimoto, M., Sugimoto, Y., Sato, S., Takanohashi, T., 2014. Solvent effect of water on supercritical water treatment of heavy oil. J. Jpn. Petrol. Inst. 57, 11–17. https://doi.org/10.1627/jpi.57.11.Search in Google Scholar
Moriya, T., Enomoto, H., 1999. Characteristics of polyethylene cracking in supercritical water compared to thermal cracking. Polym. Degrad. Stabil. 65, 373–386. https://doi.org/10.1016/S0141-3910(99)00026-9.Search in Google Scholar
Moriya, T. and Enomoto, H. (2001). Conversion of polyethylene to oil using supercritical water (SCW) and donation of hydrogen in supercritical water. Kobunshi Ronbunshu 58: 661–673.10.1295/koron.58.661Search in Google Scholar
Mylapilli, S.V.P., Reddy, S.N., 2019. Sub and supercritical water oxidation of pharmaceutical wastewater. J. Chem. Environ. Eng. 7, 103165–103165. https://doi.org/10.1016/j.jece.2019.103165.Search in Google Scholar
Nose, S., 1984. A molecular dynamics method for simulations in the Canonical ensemble. Mol. Phys. 52, 255–268. https://doi.org/10.1080/00268978400101201.Search in Google Scholar
Ohkubo, T., Gin, S., Collin, M., Iwadate, Y., 2018. Molecular dynamics simulation of water confinement in disordered aluminosilicate subnanopores. Sci. Rep. 8, 3761. https://doi.org/10.1038/s41598-018-22015-3.Search in Google Scholar PubMed PubMed Central
Okolie, J.A., Rana, R., Nanda, S., Dalai, A.K., Kozinski, J.A., 2019. Supercritical water gasification of biomass: a state-of-the –art review of process parameters, reaction mechanisms and catalysis. Sustain. Energy Fuels 3, 578–598. https://doi.org/10.1039/C8SE00565F.Search in Google Scholar
Ossa, E.J.M., Vadillo, V., Sánchez-Oneto, J., Portela, J.R., 2013. Problems in supercritical water oxidation process and proposed solutions. Ind. Eng. Chem. Res. 52, 7617–7629. https://doi.org/10.1021/ie400156c.Search in Google Scholar
Pandey, M.P., Kim, C.S., 2011. Lignin depolymerization and conversion: a review of thermochemical methods. Chem. Eng. Technol. 34, 29–41. https://doi.org/10.1002/ceat.201000270.Search in Google Scholar
Pham, T.T., Lemaire, T., Capiez-Lernout, E., Lewerenz, M., To, Q., 2015. Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations. Theoret. Chem. Acc. 134, 59. https://doi.org/10.1007/s00214-015-1653-3.Search in Google Scholar
Qu, H., Gong, J., Tan, X., Yuan, P., Cheng, Z., Yuan, W., 2019. Dissolution of polycyclic aromatic hydrocarbons in subcritical and supercritical water: A molecular dynamics simulation study. Chem. Eng. Sci. 195, 958–967. https://doi.org/10.1016/j.ces.2018.10.042.Search in Google Scholar
Reddy, S.N., Nanda, S., Dalai, A.K., Kozinski, J.A., 2014. Supercritical water gasification of biomass for hydrogen production. Int. J. Hydrogen Energy 39, 6912–6926. https://doi.org/10.1016/j.ijhydene.2014.02.125.Search in Google Scholar
Salmon, E., van Duin, A.C.T., Behr, F., Lorant, F., Marquaire, P.M., Goddard, W.A., 2009. Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures. Org. Geochem. 40, 1195–1209. https://doi.org/10.1016/j.orggeochem.2009.09.001.Search in Google Scholar
Sato, T., Adschiri, T., Arai, K., Rempel, G.L., Ng, F.T., 2003. Upgrading of asphalt with and without partial oxidation in supercritical water. Fuel 82, 1231–1239. https://doi.org/10.1016/S0016-2361(03)00019-X.Search in Google Scholar
Savage, P.E., 1999. Organic chemical reactions in supercritical water. Chem. Rev. 99, 603–622. https://doi.org/10.1021/cr9700989.Search in Google Scholar PubMed
Shin, Y.H., Lee, H.S., Veriansyah, B., Kim, J., Kim, D.S., Lee, H.W., Youn, Y., Lee, Y., 2012. Simultaneous carbon capture and nitrogen removal during supercritical water oxidation. J. Supercrit. Fluids 72, 120–124. https://doi.org/10.1016/j.supflu.2012.08.014.Search in Google Scholar
Shvab, I., Sadus, R.J., 2015. Thermophysical properties of supercritical water and bond flexibility. Phys. Rev. E 92, 012124–012124. https://doi.org/10.1103/PhysRevE.92.012124.Search in Google Scholar PubMed
Striolo, A., Gubbins, K.E., Gruszkiewicz, M.S., Cole, D.R., Simonson, J.M., Chialvo, A.A., Cummings, P.T., Burchell, T.D., More, K.L., 2005. Effect of temperature on the adsorption of water in porous carbons. Langmuir 21, 9457. https://doi.org/10.1021/la051120t.Search in Google Scholar PubMed
Stubbs, J.M., 2015. Molecular simulations of supercritical fluid systems. J. Supercrit. Fluids 108, 104–122. https://doi.org/10.1016/j.supflu.2015.10.027.Search in Google Scholar
Svishchev, I.M., Plugatyr, A., 2006. Supercritical water oxidation of o-dichlorobenzene: degradation studies and simulation insights. J. Supercrit. Fluids 37, 94–101. https://doi.org/10.1016/j.supflu.2005.08.005.Search in Google Scholar
Svishchev, I.M., Kallikrages, D.T., Plugatyr, A., 2013. Molecular dynamics simulations of supercritical water at iron hydroxide surface. J. Supercrit. Fluids 78, 7–11. https://doi.org/10.1016/j.supflu.2013.03.016.Search in Google Scholar
Swiatla-Wojcik, D., 2014. Assessment of hydrogen bonding effect on ironization of water from ambient to supercritical region-MD simulation approach. Radiat. Phys. Chem. 97, 113–117. https://doi.org/10.1016/j.radphyschem.2013.11.015.Search in Google Scholar
Swiatla-Wojcik, D., Pabis, A., Szala, J., 2008. Density and temperature effect on hydrogen–bonded clusters in water-MD simulation study. Cent. Eur. J. Chem. 6, 555–561. https://doi.org/10.2478/s11532-008-0059-7.Search in Google Scholar
Takahashi, H., Hisaoka, S., Nitta, T., 2002. Ethanol oxidation reactions catalyzed by water molecules: CH3CH2OH+nH2O→CH3CHO+H2+nH2O(n=0,1,2). Chem. Phys. Lett. 363, 80–86. https://doi.org/10.1016/s0009-2614(02)01142-9.Search in Google Scholar
Tsimpanogiannis, I.N., Moultos, O., Franco, L., Spera, M.B. de M., Erdós, M., 2018. Self-diffusion coefficient of bulk and confined water: a critical review of classic molecular simulation studies. Mol. Simulat. 45, 1–29. https://doi.org/10.1080/08927022.2018.1511903.Search in Google Scholar
Vakili-Nezhaad, G.R., Al-Wadhahi, M., Gujarathi, A.M., Al-Maamari, R., Mohammadi, M., 2019. Molecular dynamics simulation of water-graphene nanofluid. SN Appl. Sci. 1, 214. https://doi.org/10.1007/s42452-019-0224-y.Search in Google Scholar
Van Duin, A.C., Dasgupta, S., Lorant, F., Goddard, W.A., 2001. ReaxFF: a reactive force field for hydrocarbons. J. Phys. Chem. A 105, 9396–9409. https://doi.org/10.1021/jp004368u.Search in Google Scholar
Vyalov, I., Yevhenii, V., Koverga, V., Miannay, F.A., Kiselev, M., Idrissi, A., 2017. Solvation free energy of solvation of biomass model cellobiose molecule: A molecular dynamics analysis. J. Mol. Liq. 245, 97–102. https://doi.org/10.1016/j.molliq.2017.06.083.Search in Google Scholar
Wang, J., Takarada, T., 2001. Role of calcium hydroxide in supercritical water gasification of low-rank coal. Energy Fuel 15, 356–362. https://doi.org/10.1021/ef000144z.Search in Google Scholar
Wang, S., Guo, Y., Wang, L., Wang, Y., Xu, D., Ma, H., 2011. Supercritical water oxidation of coal : Investigation of operating parameters’ effects, reaction kinetics and mechanism. Fuel Process. Technol. 92, 291–297. https://doi.org/10.1016/j.fuproc.2010.09.010.Search in Google Scholar
Wang, H., Feng, Y., Zhang, X., Lin, W., Zhao, Y., 2015. Study of coal hydropyrolysis and desulfurization by ReaxFF molecular dynamics simulation. Fuel 145, 241–248. https://doi.org/10.1016/j.fuel.2014.12.074.Search in Google Scholar
Watanabe, M., Inomata, H., Smith, R.L.Jr., Arai, K., 2001. Catalytic decarboxylation of acetic acid with zirconia catalyst in supercritical water. Appl. Catal. A: Gen. 219, 149–156. https://doi.org/10.1016/S0926-860X(01)00677-9.Search in Google Scholar
Xin, S., Liu, Q., Wang, K., Chen, Y., Yuan, P., Cheng, Z., Yuan, W., 2016. Solvation of asphaltenes in supercritical water: A molecular dynamics study. Chem. Eng. Sci. 146, 115–125. https://doi.org/10.1016/j.ces.2016.02.032.Search in Google Scholar
Xu, D., Guo, S., He, Z., Huang, C., Jing, Z., Wang, S., 2018. Simulation of a transpiring wall reactor for supercritical water oxidation: characteristics of water film. Ind. Eng. Chem. Res. 57, 1307–1318. https://doi.org/10.1021/acs.iecr.7b04479.Search in Google Scholar
Yan, Q., Hou, Y., Luo, J., Miao, H., Zhang, H., 2016. The exergy release mechanism and exergy analysis for coal oxidation in supercritical water atmosphere and a power generation system based on the new technology. Energy Convers. Manage. 129, 122–130. https://doi.org/10.1016/j.supflu.2011.05.006.Search in Google Scholar
Yang, X., Xu, J., Wu, S., Yu, M., Hu, B., 2018. A molecular dynamics simulation study of PVT properties for H2O/H2/CO2 mixtures in near-critical and supercritical regions of water. Int. J. Hydrogen Energy 43, 10980–10990. https://doi.org/10.1016/j.ijhydene.2018.04.214.Search in Google Scholar
Yoshida, K., Matubayasi, N., Nakahara, M.N., Uosaki, Y., 2016. Effect of rotation on vibrational spectrum of supercritical water: Analysis of dependencies on density and hydrogen isotopes. Rev. High Pressure Sci. Technol. 26, 323–332. https://doi.org/10.4131/jshpreview.26.323.Search in Google Scholar
Yuan, P., Zhu, C., Liu, Y., Bai, F., Cheng, Z., Yuan, W., 2011. Solvation of hydrocarbon radicals in sub-CW and SCW: An ab initio MD study. J. Supercrit. Fluids 58, 93–98. https://doi.org/10.1016/j.supflu.2011.05.006.Search in Google Scholar
Zarragoicoechea, G.J., Kuz, V.A., 2002. Van der Waals equation of state for a fluid in a nanopore. Physical Review E 65, 021110–021110. https://doi.org/10.1103/PhysRevE.65.021110.Search in Google Scholar PubMed
Zhang, J., Liu, N., 2018. Supercritical cyclic stream simulation of wellbore temperature and pressure distribution in Lukeqin oilfield. Int. J. Heat Technol. 36, 245–251. https://doi.org/10.18280/ijht.360133.Search in Google Scholar
Zhang, Y., Zhang, J., Zhao, L., Sheng, C., 2010. Decomposition of formic acid in supercritical water. Energy Fuel 24, 95–99. https://doi.org/10.1021/ef9005093.Search in Google Scholar
Zhang, J., Weng, X., Han, Y., Li, W., Cheng, J., Gan, Z., Gu, J., 2013a. The effect of supercritical water on coal pyrolysis and hydrogen production: a combined ReaxFF and DFT study. Fuel 108, 682–690. https://doi.org/10.1016/j.fuel.2013.01.064.Search in Google Scholar
Zhang, J., Weng, X., Han, Y., Li, W., Gan, Z., Gu, J., 2013b. Effect of supercritical water on the stability and activity of alkaline carbonate catalysts in coal gasification. J. Energy Chem. 22, 459–467.10.1016/S2095-4956(13)60060-1Search in Google Scholar
Zhang, J., Gu, J., Han, Y., Li, W., Gan, Z., Gu, J., 2015a. Supercritical water oxidation vs supercritical water gasification: which process is better for explosive wastewater treatment. Ind. Eng. Chem. Res. 54, 1251–1260. https://doi.org/10.1021/ie5043903.Search in Google Scholar
Zhang, J., Gu, J., Han, Y., Li, W., Gan, Z., Gu, J., 2015b. Analysis of degradation mechanism of disperse orange 25 in supercritical water oxidation using molecular dynamic simulations based on the reactive force field. J. Mol. Model. 21, 54. https://doi.org/10.1007/s00894-015-2603-7.Search in Google Scholar PubMed
Zhang, Y., Li, J., Wang, J., Yang, X., Wang, B., 2016. ReaxFF MDSs-based studies on gasification of glucose in SCW under microwave heating. Int. J. Hydrogen Energy 41, 13390–13398. https://doi.org/10.1016/j.ijhydene.2016.05.158.Search in Google Scholar
Zhao, X., Jin, H., 2019. Investigation of hydrogen diffusion in supercritical water: a molecular dynamics simulation study. Int. J. Heat and Mass Transfer 133, 718–728. https://doi.org/10.1016/j.ijheatmasstransfer.2018.12.164.Search in Google Scholar
Zhao, X., Jin, H., 2020. Correlation for self-diffusion coefficients of H2,CH4,CO,O2 and CO2 in supercritical water from molecular dynamics simulation. Appl. Therm. Eng. https://doi.org/10.1016/j.applthermaleng.2020. In press.Search in Google Scholar
Zhao, X., Jin, H., Chen, Y., Ge, Z., 2019. Numerical study of H2,CH4,CO,O2 and CO2 disffusion in water near the critical point with molecular dynamics simulation. Comput. Appl. Math. https://doi.org/10.1016/j.camwa.2019.11.012. In press.Search in Google Scholar
Zhao, X., Liu, Y., Zou, J., Wang, Q., Liu, H., Zhang, H., Jin, H., 2019. Determining diffusion coefficient of oxygen in supercritical water with molecular dynamics. Therm. Sci. 23, 781–787. https://doi.org/10.2298/TSCI180623093Z.Search in Google Scholar
Zheng, M., Li, X., Liu, J., Guo, L., 2013. Initial chemical reaction simulation of coal pyrolysis via ReaxFF molecular dynamics. Energy Fuel 27, 2942–2951. https://doi.org/10.1021/ef400143z.Search in Google Scholar
Zheng, M., Li, X., Liu, J., Wang, Z., Gong, X., Guo, L., Song, W., 2014. Pyrolysis of liulin coal simulated by GUP-based ReaxFF MD with cheminformatics analysis. Energy Fuel 28, 522–534. https://doi.org/10.1021/ef402140n.Search in Google Scholar
Zhou, J., Lu, X., Wang, Y., Shi, J., 1999. Molecular dynamics simulation of supercritical water. Acta Phys.-Chim. Sini. 15, 1017–1022. https://doi.org/10.3866/PKU.WHXB19991112.Search in Google Scholar
Zhou, J., Lu, X., Wang, Y., Shi, J., 2000. A molecular dynamics simulation of infinite dilute diffusion coefficients of benzene and naphthalene in supercritical carbon dioxide. Chem. J. Chin. Univ. 21, 762–765. https://en.cnki.com.cn/Article_en/CJFDTOTAL-HXGY200801014.htm.Search in Google Scholar
Zhu, C., Ren, C., Tan, X., Chen, G., Yuan, P., Chen, Z., Yuan, W., 2013. Initiated pyrolysis of heavy oil in the presence of near-critical water. Fuel Process Technol. 111, 111–117. https://doi.org/10.1016/j.fuproc.2013.02.003.Search in Google Scholar
© 2020 Walter de Gruyter GmbH, Berlin/Boston
Articles in the same Issue
- Frontmatter
- In this issue
- Reviews
- The use of nanotechnology to prevent and mitigate fine migration: a comprehensive review
- Common well cements and the mechanism of cement-formation bonding
- Opportunities for holistic waste stream valorization from food waste treatment facilities: a review
- Advances in membranes and membrane reactors for the Fischer-Tropsch synthesis process for biofuel production
- Computational methods towards increased efficiency design of graphene membranes for gas separation and water desalination
- Molecular dynamics simulation study used in systems with supercritical water
- Annual Reviewer Acknowledgement
- Reviewer acknowledgement Reviews in Chemical Engineering volume 37 (2021)
Articles in the same Issue
- Frontmatter
- In this issue
- Reviews
- The use of nanotechnology to prevent and mitigate fine migration: a comprehensive review
- Common well cements and the mechanism of cement-formation bonding
- Opportunities for holistic waste stream valorization from food waste treatment facilities: a review
- Advances in membranes and membrane reactors for the Fischer-Tropsch synthesis process for biofuel production
- Computational methods towards increased efficiency design of graphene membranes for gas separation and water desalination
- Molecular dynamics simulation study used in systems with supercritical water
- Annual Reviewer Acknowledgement
- Reviewer acknowledgement Reviews in Chemical Engineering volume 37 (2021)