Molecular simulation of the slurrying mechanism in microplastic semi-coke water slurry.

Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: PubMed not MEDLINE; MEDLINE

Original Publication: Berlin : Springer, c1996-

Context: This study explores the interaction between particles in microplastic semi-coke water slurry at the molecular level using molecular simulation methods, specifically DFT calculations and MD simulations. In addition, the experiment of slurry preparation was carried out to study the viscosity and stability of the slurry. The electrostatic potential analysis shows that the interaction between microplastics and dispersant molecules occurs on atoms with large electronegativity or oxygen-containing functional groups, and the energy gap of frontier molecular orbitals indicated that PVC interacts most easily with the dispersant (0.39 eV), followed by PS (1.08 eV) and PET (3.65 eV). In addition, it is also noted that due to the steric hindrance effect, the adsorption energy was opposite to the DFT calculation results: PET was - 213.338 kcal/mol (NNO) which was highest, followed by PS (- 107.603 kcal/mol, NNO), and PVC (NNO) was lowest which was - 94.808 kcal/mol. And RDF shows similar results, which the probability of water molecules in the PET system was the highest, followed by PS, and finally, PVC. The MD results are consistent with the viscosity and stability characterization results of the slurry which PET has the lowest viscosity of 87.3 mPa·s. Finally, this study provides new ideas for the treatment of microplastics and the improvement of the performance of semi-coke water slurry and reveals the interaction mechanism between microplastics and semi-coke water slurry.
Methods: All calculations were performed using Materials Studio (MS) version 2020 software, BIOVIA Corporation. The DFT calculation was carried out through the DMol ³ module. The DFT calculations include electron density, electrostatics, orbitals, and population analysis. In DMol ³ module, the GGA-PBE function was selected to consider gradient changes in density in the simulated calculation. The DFT-D correction was selected, and all electrons were calculated by DNP for accurate core potentials and the DNP file was 4.4. MD simulation was performed through the Forcite module. MD simulation mainly focuses on relative concentration distribution analysis, radial distribution function, and adsorption energy calculation. All molecular geometry optimizations are performed in the Forcite module. In the molecular dynamic part, all simulations used PCFF forcefield. The NVT ensemble was adopted and using the Nosé thermostat.
(© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Xie F, Song X, Ding L et al (2023) Study on the reactions and alkali metals radiation characteristics from different coal ranks of a single coal particle flame. Fuel 336:127148. https://doi.org/10.1016/j.fuel.2022.127148. (PMID: 10.1016/j.fuel.2022.127148)
Zhu S, Hui J, Lyu Q et al (2022) Experimental study on pulverized coal combustion preheated by a circulating fluidized bed: preheating characteristics for peak shaving. Fuel 324:124684. https://doi.org/10.1016/j.fuel.2022.124684. (PMID: 10.1016/j.fuel.2022.124684)
Wang X-P, Zhang Z-M, Guo Z-H et al (2023) Energy structure transformation in the context of carbon neutralization: evolutionary game analysis based on inclusive development of coal and clean energy. J Clean Prod 398:136626. https://doi.org/10.1016/j.jclepro.2023.136626. (PMID: 10.1016/j.jclepro.2023.136626)
Claxton LD (2014) The history, genotoxicity, and carcinogenicity of carbon-based fuels and their emissions: 1. Principles and background. Mutat Res Mutat Res 762:76–107. https://doi.org/10.1016/j.mrrev.2014.07.001. (PMID: 10.1016/j.mrrev.2014.07.001)
Li D, Liu J, Wang J et al (2018) Experimental studies on coal water slurries prepared from coal gasification wastewater. Asia-Pac J Chem Eng 13:e2162. https://doi.org/10.1002/apj.2162. (PMID: 10.1002/apj.2162)
Zhu J, Wang P, Zhang W et al (2017) Polycarboxylate adsorption on coal surfaces and its effect on viscosity of coal-water slurries. Powder Technol 315:98–105. https://doi.org/10.1016/j.powtec.2017.03.043. (PMID: 10.1016/j.powtec.2017.03.043)
Zhai J, Xu R, He Q et al (2023) Degradation and filling modification of plastic waste for improvement of the slurryability of coal-plastic-water slurry. Fuel 344:128137. https://doi.org/10.1016/j.fuel.2023.128137. (PMID: 10.1016/j.fuel.2023.128137)
Zhao C, Ge L, Mai L et al (2023) Review on coal-based activated carbon: preparation, modification, application, regeneration, and perspectives. Energy Fuels 37:11622–11642. https://doi.org/10.1021/acs.energyfuels.3c01866. (PMID: 10.1021/acs.energyfuels.3c01866)
Zhou T, Ge L, Li Q et al (2023) Combustion and gasification properties of petroleum coke and its pyrolytic semi-coke. Energy 266:126414. https://doi.org/10.1016/j.energy.2022.126414. (PMID: 10.1016/j.energy.2022.126414)
He J, Zou C, Zhao J et al (2022) Comparison of semi-coke with traditional pulverized coal injection and iron ore sintering fuels based on chemical structure and combustion behavior. J Iron Steel Res Int 29:725–740. https://doi.org/10.1007/s42243-021-00726-8. (PMID: 10.1007/s42243-021-00726-8)
Zheng H, Xu R, Zhang J et al (2021) A comprehensive review of characterization methods for metallurgical coke structures. Materials 15:174. https://doi.org/10.3390/ma15010174. (PMID: 10.3390/ma15010174350093208746142)
Ren Y, Xu Z, Gu S (2022) Physicochemical properties and slurry ability changes of lignite after microwave upgrade with the assist of lignite semi-coke. Energy 252:123728. https://doi.org/10.1016/j.energy.2022.123728. (PMID: 10.1016/j.energy.2022.123728)
Yao Y, Yang Z, Meng Z et al (2022) Study on the slurrying properties of semi-coke with dispersants and the interaction between semi-coke particles based on E-DLVO theory. Appl Surf Sci 604:154609. https://doi.org/10.1016/j.apsusc.2022.154609. (PMID: 10.1016/j.apsusc.2022.154609)
Yang ZY, Meng ZY, Li ZH, Wang ST (2017) Synthesis and application of itaconic acid water-coke slurry dispersant. Mater Sci Forum 896:167–174. https://doi.org/10.4028/www.scientific.net/MSF.896.167. (PMID: 10.4028/www.scientific.net/MSF.896.167)
Zhou Z, Li X, Liang J et al (2011) Surface coating improves coal–water slurry formation of Shangwan coal. Energy Fuels 25:3590–3597. https://doi.org/10.1021/ef200529h. (PMID: 10.1021/ef200529h)
Vershinina K, Nyashina G, Strizhak P (2022) Combustion, pyrolysis, and gasification of waste-derived fuel slurries, low-grade liquids, and high-moisture waste: review. Appl Sci 12:1039. https://doi.org/10.3390/app12031039. (PMID: 10.3390/app12031039)
Dorokhov VV, Kuznetsov GV, Nyashina GS, Strizhak PA (2021) Composition of a gas and ash mixture formed during the pyrolysis and combustion of coal-water slurries containing petrochemicals. Environ Pollut 285:117390. https://doi.org/10.1016/j.envpol.2021.117390. (PMID: 10.1016/j.envpol.2021.11739034049129)
Amrani L, Bensaid D, Azzaz Y et al (2024) Assessing the viability of hydrogen-based perovskites for optoelectronic and thermoelectric applications via first principle modeling. J Mol Model 30:234. https://doi.org/10.1007/s00894-024-06028-6. (PMID: 10.1007/s00894-024-06028-638940964)
Elgarahy AM, Akhdhar A, Elwakeel KZ (2021) Microplastics prevalence, interactions, and remediation in the aquatic environment: a critical review. J Environ Chem Eng 9:106224. https://doi.org/10.1016/j.jece.2021.106224. (PMID: 10.1016/j.jece.2021.106224)
Eo S, Hong SH, Song YK et al (2018) Abundance, composition, and distribution of microplastics larger than 20 μm in sand beaches of South Korea. Environ Pollut 238:894–902. https://doi.org/10.1016/j.envpol.2018.03.096. (PMID: 10.1016/j.envpol.2018.03.09629631234)
Ahmed R, Hamid AK, Krebsbach SA et al (2022) Critical review of microplastics removal from the environment. Chemosphere 293:133557. https://doi.org/10.1016/j.chemosphere.2022.133557. (PMID: 10.1016/j.chemosphere.2022.13355735016952)
Issaka E, Yakubu S, Sulemana H et al (2023) Current status of the direct detection of microplastics in environments and implications for toxicological effects. Chem Eng J Adv 14:100449. https://doi.org/10.1016/j.ceja.2023.100449. (PMID: 10.1016/j.ceja.2023.100449)
Dewika M, Markandan K, Irfan NA et al (2023) Review of microplastics in the indoor environment: distribution, human exposure and potential health impacts. Chemosphere 324:138270. https://doi.org/10.1016/j.chemosphere.2023.138270. (PMID: 10.1016/j.chemosphere.2023.13827036878370)
Jiang X, Chen S, Cui L et al (2022) Eco-friendly utilization of microplastics for preparing coal water slurry: rheological behavior and dispersion mechanism. J Clean Prod 330:129881. https://doi.org/10.1016/j.jclepro.2021.129881. (PMID: 10.1016/j.jclepro.2021.129881)
Yee CY, Lim LG, Lock SSM et al (2022) A systematic review of the molecular simulation of hybrid membranes for performance enhancements and contaminant removals. Chemosphere 307:135844. https://doi.org/10.1016/j.chemosphere.2022.135844. (PMID: 10.1016/j.chemosphere.2022.13584435952794)
Mollahosseini A, Abdelrasoul A (2021) Molecular dynamics simulation for membrane separation and porous materials: a current state of art review. J Mol Graph Model 107:107947. https://doi.org/10.1016/j.jmgm.2021.107947. (PMID: 10.1016/j.jmgm.2021.10794734126546)
Liu J, Heier M, Chapman WG, Langenbach K (2020) Adsorption in purely dispersive systems from molecular simulation, density gradient theory, and density functional theory. J Chem Eng Data 65:1222–1233. https://doi.org/10.1021/acs.jced.9b00585. (PMID: 10.1021/acs.jced.9b00585)
Weller RA, Mendenhall MH, Reed RA et al (2010) Monte Carlo simulation of single event effects. IEEE Trans Nucl Sci 57:1726–1746. https://doi.org/10.1109/TNS.2010.2044807. (PMID: 10.1109/TNS.2010.2044807)
Cheng G-J, Zhang X, Chung LW et al (2015) Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions. J Am Chem Soc 137:1706–1725. https://doi.org/10.1021/ja5112749. (PMID: 10.1021/ja511274925568962)
Chen J, Sun Y, Liu L et al (2022) Interactions between Mg2+-doped kaolinite and coal: insights from DFT calculation and flotation. Appl Surf Sci 600:154071. https://doi.org/10.1016/j.apsusc.2022.154071. (PMID: 10.1016/j.apsusc.2022.154071)
Ling Y, Li J, Zou C et al (2021) Interaction mechanism between gaseous arsenic and the unburned carbon in coal-fired fly ash: a DFT combined thermodynamics study. Chem Eng J 425:130714. https://doi.org/10.1016/j.cej.2021.130714. (PMID: 10.1016/j.cej.2021.130714)
Zhou L, Wang C, Ye Z et al (2022) Exploration of interactions of modified sodium lignosulfonate with coal pitch in coal pitch–water slurry based on experiments and simulations. Colloids Surf Physicochem Eng Asp 647:129063. https://doi.org/10.1016/j.colsurfa.2022.129063. (PMID: 10.1016/j.colsurfa.2022.129063)
Li L, Ma C, Lin M et al (2021) Study of sodium lignosulfonate prepare low-rank coal-water slurry: experiments and simulations. Chin J Chem Eng 29:344–353. https://doi.org/10.1016/j.cjche.2020.07.064. (PMID: 10.1016/j.cjche.2020.07.064)
Zhang K, Hou Y, Ye Z et al (2022) Interactions of coal pitch with amphoteric polycarboxylate dispersant in coal pitch–water slurry: experiments and simulations. Fuel 318:123608. https://doi.org/10.1016/j.fuel.2022.123608. (PMID: 10.1016/j.fuel.2022.123608)
Li L, Ma C, Li X et al (2022) Study on the preparation of coal wastewater slurry from salt/alkali wastewater. Fuel 318:123612. https://doi.org/10.1016/j.fuel.2022.123612. (PMID: 10.1016/j.fuel.2022.123612)
Cao C, Zhang Y, Yu T et al (2015) A novel 3-layer mixed cultural evolutionary optimization framework for optimal operation of syngas production in a Texaco coal-water slurry gasifier. Chin J Chem Eng 23:1484–1501. https://doi.org/10.1016/j.cjche.2015.03.005. (PMID: 10.1016/j.cjche.2015.03.005)
Li W, Li W, Liu H (2010) Effects of sewage sludge on rheological characteristics of coal–water slurry. Fuel 89:2505–2510. https://doi.org/10.1016/j.fuel.2010.01.013. (PMID: 10.1016/j.fuel.2010.01.013)
Slaczka A, Wasilczyk A (2012) The effect of chemicals on the rheology of highly loaded coal water slurries (CWS). Physicochem Probl Miner Process 48: 141–148.
Wang S, Liu J, Wang Y et al (2019) Slurry characteristics and mechanism analysis of petroleum coke–coal water slurry. Asia-Pac J Chem Eng 14:e2291. https://doi.org/10.1002/apj.2291. (PMID: 10.1002/apj.2291)
Yu M, Sun C, Wang L et al (2021) Semi-coke activated persulfate promotes simultaneous degradation of sulfadiazine and tetracycline in a binary mixture. Chem Eng J 416:129122. https://doi.org/10.1016/j.cej.2021.129122. (PMID: 10.1016/j.cej.2021.129122)
Zhang D, Li Y, Huang Y et al (2022) Interaction between PAM and kaolinite (0 0 1) surface in aqueous solution, insights from DFT and MD simulations. Appl Surf Sci 604:154576. https://doi.org/10.1016/j.apsusc.2022.154576. (PMID: 10.1016/j.apsusc.2022.154576)
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868. https://doi.org/10.1103/PhysRevLett.77.3865. (PMID: 10.1103/PhysRevLett.77.386510062328)
Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104. https://doi.org/10.1063/1.3382344. (PMID: 10.1063/1.338234420423165)
Kaminski GA, Stern HA, Berne BJ et al (2002) Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests. J Comput Chem 23:1515–1531. https://doi.org/10.1002/jcc.10125. (PMID: 10.1002/jcc.10125123954213963406)
Hoover WG (1985) Canonical dynamics: equilibrium phase-space distributions. Phys Rev A 31:1695–1697. https://doi.org/10.1103/PhysRevA.31.1695. (PMID: 10.1103/PhysRevA.31.1695)
Glushkov D, Lyrschikov S, Shevyrev S, Yashutina O (2019) Rheological properties of coal water slurries containing petrochemicals. Therm Sci 23:2939–2949. https://doi.org/10.2298/TSCI180422191G. (PMID: 10.2298/TSCI180422191G)
Eshgarf H, Afrand M (2016) An experimental study on rheological behavior of non-Newtonian hybrid nano-coolant for application in cooling and heating systems. Exp Therm Fluid Sci 76:221–227. https://doi.org/10.1016/j.expthermflusci.2016.03.015. (PMID: 10.1016/j.expthermflusci.2016.03.015)
Hou J, Hong C, Ling W et al (2024) Research progress in improving sludge dewaterability: sludge characteristics, chemical conditioning and influencing factors. J Environ Manage 351:119863. https://doi.org/10.1016/j.jenvman.2023.119863. (PMID: 10.1016/j.jenvman.2023.11986338141343)
Shu X, Ran Q, Liu J et al (2016) Tailoring the solution conformation of polycarboxylate superplasticizer toward the improvement of dispersing performance in cement paste. Constr Build Mater 116:289–298. https://doi.org/10.1016/j.conbuildmat.2016.04.127. (PMID: 10.1016/j.conbuildmat.2016.04.127)
Lang PF, Smith BC (2014) Electronegativity effects and single covalent bond lengths of molecules in the gas phase. Dalton Trans 43:8016–8025. https://doi.org/10.1039/C4DT00807C. (PMID: 10.1039/C4DT00807C24722766)
Bach RD, Wolber GJ (1984) Mechanism of oxygen transfer from oxaziridine to ethylene: the consequences of HOMO-HOMO interactions on frontier orbital narrowing. J Am Chem Soc 106:1410–1415. https://doi.org/10.1021/ja00317a036. (PMID: 10.1021/ja00317a036)
Li B, Liu S, Guo J, Zhang L (2018) Interaction between low rank coal and kaolinite particles: a DFT simulation. Appl Surf Sci 456:215–220. https://doi.org/10.1016/j.apsusc.2018.06.121. (PMID: 10.1016/j.apsusc.2018.06.121)
Hu R, Chen X, Xia M et al (2024) Identification of extracellular polymeric substances layer barrier in chloroquine phosphate-disturbed anammox consortia and mechanism dissection on cytotoxic behavior by computational chemistry. J Hazard Mater 471:134335. https://doi.org/10.1016/j.jhazmat.2024.134335. (PMID: 10.1016/j.jhazmat.2024.13433538657504)
Méndez M, Cedillo A (2018) Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function. J Mol Model 24:238. https://doi.org/10.1007/s00894-018-3776-7. (PMID: 10.1007/s00894-018-3776-730120567)
Xia Y, Zhang R, Cao Y et al (2020) Role of molecular simulation in understanding the mechanism of low-rank coal flotation: a review. Fuel 262:116535. https://doi.org/10.1016/j.fuel.2019.116535. (PMID: 10.1016/j.fuel.2019.116535)
Zhu Y, Luo B, Sun C et al (2016) Density functional theory study of α-Bromolauric acid adsorption on the α-quartz (1 0 1) surface. Miner Eng 92:72–77. https://doi.org/10.1016/j.mineng.2016.03.007. (PMID: 10.1016/j.mineng.2016.03.007)
Cheng K, Li M, Zhang S et al (2019) Study on the structure and properties of functionalized fibers with dopamine. Colloids Surf Physicochem Eng Asp 582:123846. https://doi.org/10.1016/j.colsurfa.2019.123846. (PMID: 10.1016/j.colsurfa.2019.123846)
Meng X, Zhang T, Wu G et al (2022) Investigation on the interaction between the lipophilic structure of anionic dispersants and Shenhua non-caking coal in coal water slurry. Colloids Surf Physicochem Eng Asp 643:128812. https://doi.org/10.1016/j.colsurfa.2022.128812. (PMID: 10.1016/j.colsurfa.2022.128812)
Piskunov M, Romanov D, Strizhak P, Yanovsky V (2022) Individual and synergistic effects of modifications of the carrier medium of carbon-containing slurries on the viscosity and sedimentation stability. Chem Eng Res Des 184:191–206. https://doi.org/10.1016/j.cherd.2022.06.005. (PMID: 10.1016/j.cherd.2022.06.005)
Zhang W, Li S, Chu R et al (2022) Slurryability and influencing mechanism of hydrophobic structures in additive–coal–water ternary system. ACS Omega 7:10167–10177. https://doi.org/10.1021/acsomega.1c06431. (PMID: 10.1021/acsomega.1c06431353823188973066)

41772166, 22308276 the National Natural Science Foundation of China; 2023-LL-QY-05 Key R&D Project in Shaanxi Province; 2017ZDCXL-GY-10-01-02 the Key Industry Chain Innovation Project, Shaanxi province, China; SMDZ-2019ZD-2 major research and development project from the Key Laboratory of Coal Resources Exploration and Comprehensive Utilization

Keywords: Density functional theory; Dispersant; Microplastic; Microplastic semi-coke water slurry; Molecular dynamics

Date Created: 20240805 Latest Revision: 20240910

20240910

10.1007/s00894-024-06100-1

39103652