Molecular dynamics simulations of nonionic surfactant adsorbed on subbituminous coal model surface based on XPS analysis

References

• Osman H, Jangam S, Lease J, et al. Drying of low-rank coal (LRC)—a review of recent patents and innovations. Drying Technol. 2011;29(15):1763–1783. doi: 10.1080/07373937.2011.616443
   Web of Science ®Google Scholar
• Zhang H, Shi H, Chen J, et al. Elemental mercury removal from syngas at high-temperature using activated char pyrolyzed from biomass and lignite. Korean J Chem Eng. 2016;33(11):3134–3140. doi: 10.1007/s11814-016-0182-7
   Web of Science ®Google Scholar
• Cheng W, Hu X, Xie J, et al. An intelligent gel designed to control the spontaneous combustion of coal: Fire prevention and extinguishing properties. Fuel. 2017;210:826–835. doi: 10.1016/j.fuel.2017.09.007
   Web of Science ®Google Scholar
• Cai P, Nie W, Chen D, et al. Effect of air flowrate on pollutant dispersion pattern of coal dust particles at fully mechanized mining face based on numerical simulation. Fuel. 2019;239:623–635. doi: 10.1016/j.fuel.2018.11.030
   Web of Science ®Google Scholar
• Yang S, Nie W, Lv S, et al. Effects of spraying pressure and installation angle of nozzles on atomization characteristics of external spraying system at a fully-mechanized mining face. Powder Technol. 2019;343:754–764. doi: 10.1016/j.powtec.2018.11.042
   Web of Science ®Google Scholar
• Tahmasebi A, Yu J, Li X, et al. Experimental study on microwave drying of Chinese and Indonesian low-rank coals. Fuel Process Technol. 2011;92(10):1821–1829. doi: 10.1016/j.fuproc.2011.04.004
   Web of Science ®Google Scholar
• You X, He M, Zhu X, et al. Influence of surfactant for improving dewatering of brown coal: A comparative experimental and MD simulation study. Sep Purif Technol. 2019;210:473–478. doi: 10.1016/j.seppur.2018.08.020
   Web of Science ®Google Scholar
• Hu Z-X, Hu X-M, Cheng W-M, et al. Influence of synthetic conditions on the performance of melamine–phenol–formaldehyde resin microcapsules. High Perform Polym. 2019;31(2):197–210. doi: 10.1177/0954008318758489
   Web of Science ®Google Scholar
• Hu ZX, Hu XM, Cheng WM, et al. Performance optimization of one-component polyurethane healing agent for self-healing concrete. Construct Build Mater. 2018;179:151–159. doi: 10.1016/j.conbuildmat.2018.05.199
   Web of Science ®Google Scholar
• Bao Q, Nie W, Liu C, et al. Preparation and characterization of a binary-graft-based, water-absorbing dust suppressant for coal transportation. J Appl Polym Sci. 2019;136(7):47065. doi: 10.1002/app.47065
   Web of Science ®Google Scholar
• Rao Z, Zhao Y, Huang C, et al. Recent developments in drying and dewatering for low rank coals. Prog Energy Combust Sci. 2015;46:1–11. doi: 10.1016/j.pecs.2014.09.001
   Web of Science ®Google Scholar
• Yu J, Tahmasebi A, Han Y, et al. A review on water in low rank coals: the existence, interaction with coal structure and effects on coal utilization. Fuel Process Technol. 2013;106:9–20. doi: 10.1016/j.fuproc.2012.09.051
   Web of Science ®Google Scholar
• You X, He M, Cao X, et al. Structure and dynamics of water adsorbed on the lignite surface: molecular dynamics simulation. Physicochem Probl Mineral Process. 2019;55(1):10–20.
   Web of Science ®Google Scholar
• Zhang Q, Hu X, Wu M, et al. Synthesis and performance characterization of poly (vinyl alcohol)-xanthan gum composite hydrogel. React Funct Polym. 2019;136:34–43. doi: 10.1016/j.reactfunctpolym.2019.01.002
   Web of Science ®Google Scholar
• Ni C, Xie G, Li Z, et al. Flotation of long flame coal pretreated by polyoxyethylene sorbitan monostearate. Physicochem Problem Miner Process. 2016;52(1):317–327.
   Web of Science ®Google Scholar
• Li L, Lu X, Qiu J, et al. Effect of microemulsified collector on froth flotation of coal. J S Afr Inst Min Metall. 2013;113(11):877–880.
   Web of Science ®Google Scholar
• You X, Li L, Lyu X. Flotation of molybdenite in the presence of microemulsified collector. Physicochem Problem Miner Process. 2017;53(1):333–341.
   Web of Science ®Google Scholar
• Liu Q, Nie W, Hua Y, et al. Research on tunnel ventilation systems: dust diffusion and pollution behaviour by air curtains based on CFD technology and field measurement. Build Environ. 2019;147:444–460. doi: 10.1016/j.buildenv.2018.08.061
   Web of Science ®Google Scholar
• Wang H, Nie W, Cheng W, et al. Effects of air volume ratio parameters on air curtain dust suppression in a rock tunnel’s ully-mechanized working face. Adv Powder Technol. 2018;29(2):230–244. doi: 10.1016/j.apt.2017.11.007
   Web of Science ®Google Scholar
• Zhou G, Qiu H, Zhang Q, et al. Experimental investigation of coal dust wettability based on surface contact angle. J Chem. 2016;2016:13–18.
   Google Scholar
• You X, Li L, Liu J, et al. Investigation of particle collection and flotation kinetics within the Jameson cell downcomer. Powder Technol. 2017;310:221–227. doi: 10.1016/j.powtec.2017.01.002
   Web of Science ®Google Scholar
• Willson WG, Walsh D, Irwinc W. Overview of low-rank coal (LRC) drying. Coal Preparat. 1997;18(1–2):1–15. doi: 10.1080/07349349708905135
   Google Scholar
• Norinaga K, Kumagai H, Hayashi J-I, et al. Classification of water sorbed in coal on the basis of congelation characteristics. Energy Fuels. 1998;12(3):574–579. doi: 10.1021/ef970183j
   Web of Science ®Google Scholar
• Bhattacharyya K. The role of sorption of water vapour in the spontaneous heating of coal. Fuel. 1971;50(4):367–380. doi: 10.1016/0016-2361(71)90026-3
   Web of Science ®Google Scholar
• Miyake M, Stock LM. Coal solubilization. Factors governing successful solubilization through C-alkylation. Energy Fuels. 1988;2(6):815–818. doi: 10.1021/ef00012a015
   Web of Science ®Google Scholar
• Liu HT, Ishizuka T, Takanohashi T, et al. Effect of TCNE addition on the extraction of coals and solubility of coal extracts. Energy Fuels. 1993;7(6):1108–1111. doi: 10.1021/ef00042a058
   Web of Science ®Google Scholar
• Larsen JW, Baskar AJ. Hydrogen bonds from a subbituminous coal to sorbed solvents. An infrared study. Energy Fuels. 1987;1(2):230–232. doi: 10.1021/ef00002a018
   Web of Science ®Google Scholar
• Quinga EM, Larsen JW. Noncovalent interactions in high-rank coals. Energy Fuels. 1987;1(3):300–304. doi: 10.1021/ef00003a014
   Web of Science ®Google Scholar
• Harris G, DIAO J, Fuerstenau D. Coal flotation with nonionic surfactants. Coal Preparat. 1995;16(3–4):135–147. doi: 10.1080/07349349508905248
   Google Scholar
• Polat H, Chander S. Interaction between physical and chemical variables in the flotation of low rank coals. Miner Metall Process. 1998;15(1):41–47.
   Web of Science ®Google Scholar
• Chander S, Polat H, Polat M, editors. Mechanism of coal flotation by insoluble collectors in the presence of Peo/Ppo triblock copolymers. VI. Int. Mineral Process. Symposium; 1996.
   Google Scholar
• Jia R, Harris GH, Fuerstenau DW. An improved class of universal collectors for the flotation of oxidized and/or low-rank coal. Int J Miner Process. 2000;58(1–4):99–118. doi: 10.1016/S0301-7516(99)00024-1
   Web of Science ®Google Scholar
• Zhou G, Xu C, Cheng W, et al. Effects of oxygen element and oxygen-containing functional groups on surface wettability of coal dust with various metamorphic degrees based on XPS experiment. J Anal Methods Chem. 2015;2015:72–76.
   Web of Science ®Google Scholar
• Tian B, Qiao YY, Tian YY, et al. FTIR study on structural changes of different–rank coals caused by single/multiple extraction with cyclohexanone and NMP/CS2 mixed solvent. Fuel Process Technol. 2016;154:210–218. doi: 10.1016/j.fuproc.2016.08.035
   Web of Science ®Google Scholar
• Tian B, Qiao Yy, Tian Yy, et al. Investigation on the effect of particle size and heating rate on pyrolysis characteristics of a bituminous coal by TG–FTIR. J Anal Appl Pyrolysis. 2016;121:376–386. doi: 10.1016/j.jaap.2016.08.020
   Web of Science ®Google Scholar
• Nikjoo H, Oneill P, Wilson WE, et al. Computational approach for determining the spectrum of DNA damage induced by ionizing radiation. Radiat Res. 2001;156(5):577–583. doi: 10.1667/0033-7587(2001)156[0577:CAFDTS]2.0.CO;2
   PubMed Web of Science ®Google Scholar
• Xu Y, Liu Y, Gao S, et al. Monolayer adsorption of dodecylamine surfactants at the mica/water interface. Chem Eng Sci. 2014;114:58–69. doi: 10.1016/j.ces.2014.04.005
   Web of Science ®Google Scholar
• Wang L, Sun W, Hu Y-H, et al. Adsorption mechanism of mixed anionic/cationic collectors in Muscovite–Quartz flotation system. Miner Eng. 2014;64:44–50. doi: 10.1016/j.mineng.2014.03.021
   Web of Science ®Google Scholar
• Tummala NR, Shi L, Striolo A. Molecular dynamics simulations of surfactants at the silica–water interface: anionic vs nonionic headgroups. J Colloid Interface Sci. 2011;362(1):135–143. doi: 10.1016/j.jcis.2011.06.033
   PubMed Web of Science ®Google Scholar
• Rai B, Sathish P, Tanwar J, et al. A molecular dynamics study of the interaction of oleate and dodecylammonium chloride surfactants with complex aluminosilicate minerals. J Colloid Interface Sci. 2011;362(2):510–516. doi: 10.1016/j.jcis.2011.06.069
   PubMed Web of Science ®Google Scholar
• Xu Y, Liu Y-L, He D-D, et al. Adsorption of cationic collectors and water on muscovite (001) surface: a molecular dynamics simulation study. Miner Eng. 2013;53:101–107. doi: 10.1016/j.mineng.2013.07.006
   Web of Science ®Google Scholar
• Wang L, Hu Y, Sun W, et al. Molecular dynamics simulation study of the interaction of mixed cationic/anionic surfactants with muscovite. Appl Surf Sci. 2015;327:364-370. doi: 10.1016/j.apsusc.2014.11.160
   Web of Science ®Google Scholar
• Zhang Z, Wang C, Yan K. Adsorption of collectors on model surface of wiser bituminous coal: a molecular dynamics simulation study. Miner Eng. 2015;79:31-39. doi: 10.1016/j.mineng.2015.05.009
   Web of Science ®Google Scholar
• Zhang L, Li B, Xia Y, et al. Wettability modification of Wender lignite by adsorption of dodecyl poly ethoxylated surfactants with different degree of ethoxylation: A molecular dynamics simulation study. J Mol Graph Model. 2017;76:106–117. PubMed PMID: MEDLINE:28715753. doi: 10.1016/j.jmgm.2017.06.028
   PubMed Web of Science ®Google Scholar
• Lyu X, You X, He M, et al. Adsorption and molecular dynamics simulations of nonionic surfactant on the low rank coal surface. Fuel. 2018;211:529–534. doi: 10.1016/j.fuel.2017.09.091
   Web of Science ®Google Scholar
• Sun H, Ren P, Fried JR. The COMPASS force field: parameterization and validation for phosphazenes. Comput Theor Polym Sci. 1998;8:229–246. doi: 10.1016/S1089-3156(98)00042-7
   Google Scholar
• Bunte SW, Sun H. Molecular modeling of energetic materials: The parameterization and validation of nitrate esters in the COMPASS force field. J Phys Chem B. 2000;104(11):2477–2489. doi: 10.1021/jp991786u
   Web of Science ®Google Scholar
• You X, He M, Zhang W, et al. Molecular dynamics simulations and contact angle of surfactant at the coal–water interface. Mol Simul. 2018;44(9):722–727. doi: 10.1080/08927022.2018.1441530
   Web of Science ®Google Scholar
• You X, He M, Zhang W, et al. Molecular dynamics simulations of nonylphenol ethoxylate on the Hatcher model of subbituminous coal surface. Powder Technol. 2018;332:323–330. doi: 10.1016/j.powtec.2018.04.004
   Web of Science ®Google Scholar
• You X, He M, Cao X, et al. Molecular dynamics simulations of removal of nonylphenol pollutants by graphene oxide: experimentalstudy and modelling. Appl Surf Sci. 2019;475:621–626. doi: 10.1016/j.apsusc.2019.01.006
   Web of Science ®Google Scholar
• Zhang W, He M, Wei H, et al. Molecular dynamics simulations of interaction between sub-bituminous coal and water. Mol Simul. 2018;44(9):769–773. doi: 10.1080/08927022.2018.1450981
   Web of Science ®Google Scholar
• Berendsen H, Grigera J, Straatsma T. The missing term in effective pair potentials. J Phys Chem. 1987;91(24):6269–6271. doi: 10.1021/j100308a038
   Web of Science ®Google Scholar
• Zhang J-P, Zhang Y-Y, Li H, et al. Molecular dynamics investigation of thermite reaction behavior of nanostructured Al/SiO2 system. Acta Phys Sin. 2014;63(8):086401.
   Google Scholar
• Liu W, Xu S, Zhao X, et al. Adsorption mechanism of chlorides on carbon nanotubes based on first-principles calculations. Chem Phys Lett. 2013;580:94–98. doi: 10.1016/j.cplett.2013.06.061
   Web of Science ®Google Scholar
• Tao C, Feng H, Zhou J, et al. Molecular simulation of oxygen adsorption and diffusion in polypropylene. Acta Phys Chim Sin. 2009;25(7):1373–1378.
   Web of Science ®Google Scholar