Application of molecular dynamics simulation method in micro-properties of clay minerals
YANG Wei1, 2, 3, CHEN Ren-peng1, 2, 3, KANG Xin1, 2, 3
1. Key Laboratory of Building Safety and Energy Efficiency of Ministry of Education, Hunan University, Changsha 410082, China; 2. National Center for International Research Collaboration in Building Safety and Environment, Hunan University, Changsha 410082, China; 3. College of Civil Engineering, Hunan University, Changsha 410082, China
Abstract：The aim of the present paper is to investigate the application of molecular dynamics simulation methods on the micro properties of clay minerals. The evolution of the basal spacing of vermiculite with the increasing water content under the influence of temperature is illustrated. The diffusion behavior of water is much faster than that of Na+at the same hydrated state. Moreover, the evolution of diffusion of water and cations shows a great increase in the thresholds of each hydrated state and then a decrease till the next hydrated state. The adsorption mechanisms of radionuclide species onto defected kaolinite and substituted montmorillonite (001) surface in the presence of different counterions are studied. The thermodynamic behaviors of adhesion between the complexes and the MMT surface are calculated to evaluate the adsorption interaction. The complexes with the carbonate and covalent cations components exhibit a relative higher adhesion with the buffer material surface.
杨微, 陈仁朋, 康馨. 基于分子动力学模拟技术的黏土矿物微观行为研究应用[J]. 岩土工程学报, 2019, 41(S1): 181-184.
YANG Wei, CHEN Ren-peng, KANG Xin. Application of molecular dynamics simulation method in micro-properties of clay minerals. Chinese J. Geot. Eng., 2019, 41(S1): 181-184.
[1] UDDIN M K.A review on the adsorption of heavy metals by clay minerals, with special focus on the past decade[J]. Chemical Engineering Journal, 2017, 308: 438-462. [2] YILDIZ B, ERTEN H N, KIS M.The sorption behavior of C s + ion on clay minerals and zeolite in radioactive waste management: sorption kinetics and thermodynamics[J]. Journal of Radioanalytical & Nuclear Chemistry, 2011, 288(2): 475-483. [3] LI Yu-xiang, QIAN Guang-ren YI Fa-cheng, et al. Study on rich alumina alkali activated slag clay minerals cementitious materials for immobilization of radioactive waste[J]. Chinese Journal of Nuclearence & Engineering, 1999, 19(4): 379-384. [4] DAI Q.Application of clay minerals in waste water treatment and the development prospect. Express Information of Mining Industry, 2005. [5] ANASTÁCIO A S. Characterization of a redox-modified clay mineral with respect to its suitability as a barrier in radioactive waste confinement[J]. Applied Clay Science, 2008. 39(3/4): 172-179. [6] BOTAN A.How electrostatics influences hydrodynamic boundary conditions: poiseuille and electro-osmostic flows in clay nanopores[J]. Physica B Condensed Matter, 2017, 117(2): 193-198. [7] KERISIT S, LIU C.Molecular dynamics simulations of uranyl and uranyl carbonate adsorption at aluminosilicate surface[J]. Enviromeutal Science & Technology, 2014, 48: 3899. [8] ZHANG L.Hydration and mobility of interlayer ions of (Nax, Cay)-montmorillonite: a molecular dynamics study[J]. Journal of Physical Chemistry C, 2014, 118(51): 29811-29821. [9] BRICE F N W, ANDREY G, KALINICHEV A G. Structural arrangements of isomorphic substitutions in smectites: molecular simulation of the swelling properties, interlayer structure, and dynamics of hydrated Cs-montmorillonite revisited with new clay models[J]. J Phys Chem C, 2014, 118(24): 12758-12773. [10] VIRGINIE M.Water dynamics in hectorite clays: influence of temperature studied by coupling neutron spin echo and molecular dynamics[J]. Environmental Science & Technology, 2011, 45(7): 2850-2855. [11] HOLMBOE M, BOURG I C.Molecular dynamics simulations of water and sodium diffusion in smectite interlayer nanopores as a function of pore size and temperature[J]. Chemical Society Reviews, 2014, 42(8): 3628-3646. [12] GREATHOUSE J A, CYGAN R T.Water structure and aqueous uranyl(VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite:? results from molecular simulations[J]. Environmental Science & Technology, 2006, 40(12): 3865-3870. [13] TAMBACH T J, BOEK E S, BEREND S.Molecular order and disorder of surfactants in clay nanocomposites[J]. Physical Chemistry Chemical Physics Pccp, 2006, 8(23): 2700-2702. [14] CYGAN R T, LIANG J J, KALINICHEV A G.Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field[J]. Journal of Physical Chemistry B, 2004, 108(4): 1255-1266. [15] ZHENG Y, ZAOUI A, SHAHROUR I.A theoretical study of swelling and shrinking of hydrated Wyoming montmorillonite[J]. Applied Clay Science, 2011, 51(1/2): 177-181. [16] PLIMPTON S.Fast parallel algorithms for short-range molecular dynamics[J]. J Comp Phys, 1995, 117: 1-19.
