Molecular Insights into the Impacts of Calcite Nanoparticles on Methane Hydrate Formation

被引:17
作者
Zhang, Zhengcai [1 ]
Kusalik, Peter G. [4 ]
Wu, Nengyou [1 ,2 ]
Liu, Changling [1 ,2 ]
Ning, Fulong [1 ,3 ]
机构
[1] Lab Marine Mineral Resources, Pilot Natl Lab Marine Sci & Technol, Qingdao 266071, Peoples R China
[2] Qingdao Inst Marine Geol, Minist Nat Resources, Key Lab Gas Hydrate, Qingdao 266071, Peoples R China
[3] China Univ Geosci, Fac Engn, Wuhan 430074, Peoples R China
[4] Univ Calgary, Dept Chem, Calgary, AB T2N1N4, Canada
基金
中国国家自然科学基金;
关键词
Nanoparticle; Calcite; Gas hydrate formation; Molecular dynamics simulation; Methane hydrate nucleation; DYNAMICS SIMULATIONS; AQUEOUS METHANE; CRYSTAL-GROWTH; NUCLEATION; INTERFACE; SILICA; EFFICIENT; HYDROGEN; STORAGE;
D O I
10.1021/acssuschemeng.2c03428
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Despite the potential broad utility of nanoparticles in hydrate-related fields, there remains a paucity of studies on the impacts of nanoparticles on gas hydrate formation. In this study, massive microsecond molecular dynamics simulations were performed to investigate the roles of calcite nanoparticles on the formation processes of methane hydrate. Our results indicate that calcite nanoparticles prefer to be in the water phase close to the water/gas interface. They inhibit methane hydrate nucleation because a layer of bound water with a thickness of 0.75 nm forms around each nanoparticle which results in an extremely low methane concentration region. Thus, methane hydrate nucleates away from the nanoparticle, and no clear connection between the nucleated hydrate and the nanoparticle is observed. The nanoparticles associate easily, and a water layer with a thickness of 1.15 nm forms between the associated nanoparticles. Moreover, methane hydrate growth is not influenced by calcite nanoparticles until the growth front approaches the bound water around the nanoparticle. These molecular insights of the impacts of calcite nanoparticles on methane hydrate formation are beneficial for the application of nanoparticles in hydrate mining and hydrate-related technologies.
引用
收藏
页码:11597 / 11605
页数:9
相关论文
共 84 条
[1]   A potential model for the study of ices and amorphous water:: TIP4P/Ice -: art. no. 234511 [J].
Abascal, JLF ;
Sanz, E ;
Fernández, RG ;
Vega, C .
JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (23)
[2]   Probing Methane Hydrate Nucleation through the Forward Flux Sampling Method [J].
Bi, Yuanfei ;
Li, Tianshu .
JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 118 (47) :13324-13332
[3]   CHARMM: The Biomolecular Simulation Program [J].
Brooks, B. R. ;
Brooks, C. L., III ;
Mackerell, A. D., Jr. ;
Nilsson, L. ;
Petrella, R. J. ;
Roux, B. ;
Won, Y. ;
Archontis, G. ;
Bartels, C. ;
Boresch, S. ;
Caflisch, A. ;
Caves, L. ;
Cui, Q. ;
Dinner, A. R. ;
Feig, M. ;
Fischer, S. ;
Gao, J. ;
Hodoscek, M. ;
Im, W. ;
Kuczera, K. ;
Lazaridis, T. ;
Ma, J. ;
Ovchinnikov, V. ;
Paci, E. ;
Pastor, R. W. ;
Post, C. B. ;
Pu, J. Z. ;
Schaefer, M. ;
Tidor, B. ;
Venable, R. M. ;
Woodcock, H. L. ;
Wu, X. ;
Yang, W. ;
York, D. M. ;
Karplus, M. .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 30 (10) :1545-1614
[4]   Decreasing Water Invasion Into Atoka Shale Using Nonmodified Silica Nanoparticles [J].
Cai, J. ;
Chenevert, M. E. ;
Sharma, M. M. ;
Friedheim, Jim .
SPE DRILLING & COMPLETION, 2012, 27 (01) :103-112
[5]   Biogas purification via sII hydrates in the presence of THF and DMSO solutions using MD simulations [J].
Castillo-Borja, Florianne ;
Ivan Bravo-Sanchez, Ulises ;
Vazquez-Roman, Richart ;
Diaz-Ovalle, Christian O. .
JOURNAL OF MOLECULAR LIQUIDS, 2020, 297
[6]   The Surface Potential of the Water-Vapor Interface from Classical Simulations [J].
Cendagorta, Joseph R. ;
Ichiye, Toshiko .
JOURNAL OF PHYSICAL CHEMISTRY B, 2015, 119 (29) :9114-9122
[7]   Emulsions stabilized with solid nanoparticles: Pickering emulsions [J].
Chevalier, Yves ;
Bolzinger, Marie-Alexandrine .
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2013, 439 :23-34
[8]  
Collett, 2019, OFFSHORE TECHNOLOGY
[9]   Formation of Methane Hydrate in the Presence of Natural and Synthetic Nanoparticles [J].
Cox, Stephen J. ;
Taylor, Diana J. F. ;
Youngs, Tristan G. A. ;
Soper, Alan K. ;
Totton, Tim S. ;
Chapman, Richard G. ;
Arjmandi, Mosayyeb ;
Hodges, Michael G. ;
Skipper, Neal T. ;
Michaelides, Angelos .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2018, 140 (09) :3277-3284
[10]   Promoting Methane Hydrate Formation for Natural Gas Storage over Chabazite Zeolites [J].
Denning, Shurraya ;
Majid, Ahmad A. A. ;
Crawford, James M. ;
Carreon, Moises A. ;
Koh, Carolyn A. .
ACS APPLIED ENERGY MATERIALS, 2021, 4 (12) :13420-13424