journal article·2019-02

Review of application of molecular dynamic simulations in geological high-level radioactive waste disposal

Zhaoyang Ma, Ranjith Pathegama Gamage, Tharaka Rathnaweera, Lie Kong

Publisher page

Abstract

Abstract This review summarizes current progress in molecular dynamic (MD) simulation in the context of geological high-level radioactive waste disposal (HLRW). Geological HLRW disposal is a long-term thermal-hydraulic-mechanical-chemical (THMC) coupling process; hence, it is difficult to model actual geological HLRW disposal conditions experimentally. MD simulation has been adopted as an alternative method to address geological HLRW disposal issues. This paper reviews the application of MD simulation in geological HLRW disposal in the last two decades. The swelling of clay minerals, and the transport and adsorption properties of ions are reviewed and discussed. The paper concludes with highlights of future directions of MD simulation in HLRW disposal. The application of MD simulation in geological HLRW disposal is still in its infancy and several problems remain to be solved.
Source: openaire · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Soil and Unsaturated Flow · Groundwater flow and contamination studies · Concrete and Cement Materials Research

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (85)

Show source-provided references
1. Assessing Cd, Co, Cu, Ni, and Pb Sorption on montmorillonite using surface complexation models10.1016/j.apgeochem.2011.03.091 ↗
2. Hydration kinetics of bentonite buffer material: Influence of vapor pressure, bentonite plasticity, and compaction density10.1016/j.clay.2018.02.029 ↗
3. Connecting the molecular scale to the continuum scale for diffusion processes in smectite-rich porous media10.1021/es903645a ↗
4. Eu (III) adsorption using di (2-thylhexly) phosphoric acid-immobilized magnetic GMZ bentonite10.1016/j.cej.2011.11.100 ↗
5. Competitive adsorption characteristics of Na (I)/Cr (III) and Cu (II)/Cr (III) on GMZ bentonite in their binary solution10.1016/j.jiec.2014.12.006 ↗
6. Swelling pressure and hydraulic conductivity of compacted GMZ01 bentonite under salinization–desalinization cycle conditions10.1016/j.clay.2015.06.033 ↗
7. Effects of solution concentration and vertical stress on the swelling behavior of compacted GMZ01 bentonite10.1016/j.clay.2016.01.050 ↗
8. Swelling deformation of compacted GMZ bentonite experiencing chemical cycles of sodium-calcium exchange and salinization-desalinization effect10.1016/j.clay.2017.02.016 ↗
9. Adsorptive removal of Eu (III) from simulated groundwater by GMZ bentonite on the repository conditions10.1007/s10967-017-5173-6 ↗
10. Resolving diffusion in clay minerals at different time scales: Combination of experimental and modeling approaches10.1016/j.clay.2014.04.030 ↗
11. Sorption of heavy metal ions from aqueous solution by glauconite
12. Molecular dynamics simulation of uranyl (VI) adsorption equilibria onto an external montmorillonite surface10.1039/b509307d ↗
13. Water structure and aqueous uranyl (VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite: results from molecular simulations10.1021/es052522q ↗
14. Molecular simulation of clay minerals10.1016/B978-0-08-098259-5.00016-0 ↗
15. Molecular simulation of structure and diffusion at smectite-water interfaces: using expanded clay interlayers as model nanopores10.1021/acs.jpcc.5b03314 ↗
16. Molecular dynamics simulation of diffusion and electrical conductivity in montmorillonite interlayers10.1021/acs.jpcc.5b10851 ↗
17. Hardin · 2012
18. Donnan equilibrium in Na-montmorillonite from a molecular dynamics perspective10.1016/j.gca.2011.11.007 ↗
19. Molecular dynamics simulations of water and sodium diffusion in smectite interlayer nanopores as a function of pore size and temperature10.1021/jp408884g ↗
20. Swelling pressure in Systems with Na-Montmorillonite and Neutral Surfaces: a Molecular Dynamics Study10.1021/acs.jpcc.7b09496 ↗
21. Interaction of ions with hydrated clay surfaces: computational molecular modeling for nuclear waste disposal applications10.1016/j.proeps.2016.12.144 ↗
22. Molecular simulation of cesium adsorption at the basal surface of phyllosilicate minerals10.1346/CCMN.2016.0640405 ↗
23. Diffusion of Na and Cs in montmorillonite10.1346/CCMN.2008.0560205 ↗
24. Molecular dynamics simulations of cesium adsorption on illite nanoparticles10.1016/j.jcis.2016.11.084 ↗
25. Molecular dynamics studies of fluid/oil interfaces for improved oil recovery processes10.1021/jp310172j ↗
26. N-octane diffusivity enhancement via carbon dioxide in silica slit-shaped nanopores-a molecular dynamics simulation10.1080/08927022.2015.1089991 ↗
27. Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations
28. Molecular Dynamics Study of Crystalline Swelling of Montmorillonite as Affected by Interlayer Cation Hydration10.1007/s11837-017-2666-2 ↗
29. Modeling CO2–water–mineral wettability and mineralization for carbon geosequestration10.1021/acs.accounts.7b00049 ↗
30. Effects of layer-charge distribution on the thermodynamic and microscopic properties of Cs-smectite10.1016/j.gca.2008.01.028 ↗
31. Swelling of K+, Na+ and Ca2+-montmorillonites and hydration of interlayer cations: a molecular dynamics simulation
32. Molecular dynamics simulation of the diffusion of uranium species in clay pores10.1016/j.jhazmat.2012.11.031 ↗
33. Quantifying the mechanisms of site-specific ion exchange at an inhomogeneously charged surface: Case of Cs+/K+ on Hydrated Muscovite Mica10.1021/acs.jpcc.6b13108 ↗
34. Cation and water structure, dynamics, and energetics in smectite clays: a molecular dynamics study of Ca-Hectorite10.1021/acs.jpcc.6b00230 ↗
35. Structure, energetics, and dynamics of Cs+ and H2O in hectorite: Molecular dynamics simulations with an unconstrained substrate surface10.1021/acs.jpcc.6b01016 ↗
36. Temperature effect in a montmorillonite clay at low hydration-microscopic simulation10.1080/00268970412331290995 ↗
37. Diffusion of water in clays-microscopic simulation and neutron scattering10.1016/j.chemphys.2005.04.035 ↗
38. Diffusion of water in clays on the microscopic scale: Modeling and experiment10.1021/jp056954z ↗
39. Generation of polycrystalline material at the atomic scale10.1016/j.commatsci.2016.03.002 ↗
40. Upscaling strategies for modeling clay-rock properties10.1016/B978-0-08-100027-4.00011-5 ↗
41. Toward modeling clay mineral nanoparticles: the edge surfaces of pyrophyllite and their interaction with water10.1021/jp5070853 ↗
42. Radionuclide disposal using the pyrochlore supergroup of minerals as a host matrix–a review10.1016/j.jhazmat.2018.08.037 ↗
43. Model representation of radionuclide diffusion in Boom Clay
44. Molecular dynamics simulation of hydrated Na-montmorillonite with inorganic salts addition at high temperature and high pressure10.1016/j.clay.2017.05.045 ↗
45. Molecular Dynamics simulation of Na-montmorillonite and Na/Mg-montmorillonite Hydrates10.1016/S1872-1508(06)60053-3 ↗
46. Edge structure of montmorillonite from atomistic simulations
47. 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 models10.1021/jp500538z ↗
48. Na-montmorillonite hydrates under basin conditions: Hybrid Monte Carlo and Molecular Dynamics simulations10.1021/la035784j ↗
49. Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics using an Ab Initio potential10.1021/acs.jpcc.7b08479 ↗
50. Petroleum · 2017
51. Development and application of effective pairwise potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n= 1, 2) ions with water10.1039/c3cp52444b ↗
52. Evolution of molecular interactions in the interlayer of Na-montmorillonite swelling clay with increasing hydration10.1061/(ASCE)GM.1943-5622.0000412 ↗
53. Propagation mechanism of brittle cracks10.1103/PhysRevE.87.012801 ↗
54. Water in clay nanopores10.1557/mrs.2014.251 ↗
55. A multiscale approach to ion diffusion in clays: building a two-state diffusion–reaction scheme from microscopic dynamics10.1016/j.jcis.2007.01.090 ↗
56. Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics10.1016/j.gca.2007.08.018 ↗
57. On the driving force of cation exchange in clays: Insights from combined microcalorimetry experiments and molecular simulation10.1016/j.gca.2009.04.012 ↗
58. Structure and dynamics of water on Li+-, Na+-, K+-, Cs+-, H3O+-exchanged muscovite surfaces: a molecular dynamics study10.1016/j.gca.2010.10.007 ↗
59. Effect of layer charge on the crystalline swelling of Na+, K+ and Ca2+ montmorillonites: DFT and molecular dynamics studies10.1180/claymin.2016.051.2.07 ↗
60. Sun · 2016
61. Estimation of montmorillonite swelling pressure: a molecular dynamics approach10.1021/acs.jpcc.5b04972 ↗
62. Molecular dynamics study of montmorillonite crystalline swelling: Roles of interlayer cation species and water content10.1016/j.chemphys.2015.04.005 ↗
63. Influence of layer charge and charge location on the swelling pressure of dioctahedral smectites10.1016/j.chemphys.2016.05.002 ↗
64. Molecular simulations of swelling clay minerals10.1021/jp049799h ↗
65. Hysteresis in clay swelling induced by hydrogen bonding: accurate prediction of swelling states10.1021/la051367q ↗
66. Molecular exchange of CH4 and CO2 in coal: enhanced coalbed methane on a nanoscale10.1021/ef900274q ↗
67. Molecular dynamics simulations of uranyl adsorption and structure on the basal surface of muscovite10.1080/08927022.2013.838675 ↗
68. Swelling properties of montmorillonite and beidellite clay minerals from molecular simulation: comparison of temperature, interlayer cation, and charge location effects10.1021/acs.jpcc.5b03253 ↗
69. Ion adsorption and diffusion in smectite: Molecular, pore, and continuum scale views10.1016/j.gca.2015.12.010 ↗
70. Dynamics of actinyl ions in water: a molecular dynamics simulation study10.1039/C3CP54556C ↗
71. Molecular dynamics simulations of anion exclusion in clay interlayer nanopores10.1346/CCMN.2016.0640403 ↗
72. Modeling uranium (VI) adsorption onto montmorillonite under varying carbonate concentrations: a surface complexation model accounting for the spillover effect on surface potential10.1016/j.gca.2017.09.049 ↗
73. Ion adsorption at clay-mineral surfaces: the hofmeister series for hydrated smectite minerals10.1346/CCMN.2016.0640310 ↗
74. Behind adhesion of uranyl onto montmorillonite surface: a molecular dynamics study10.1016/j.jhazmat.2013.07.021 ↗
75. Uranyl adsorption on (001) surfaces of kaolinite: a molecular dynamics study10.1016/j.clay.2013.04.007 ↗
76. Temperature effect on U (VI) sorption onto Na-bentonite
77. Atomistic simulations of cation hydration in sodium and calcium montmorillonite nanopores10.1063/1.4992001 ↗
78. Monte Carlo and molecular dynamics simulation of uranyl adsorption on montmorillonite clay10.1346/CCMN.2003.0510402 ↗
79. Hydration and mobility of interlayer ions of (NaX, CaY)-montmorillonite: a molecular dynamics study10.1021/jp508427c ↗
80. Effect of electrolyte concentration on uranium species adsorption: a molecular dynamics study10.1039/C4QI00141A ↗
81. Molecular dynamics simulations of uranyl species adsorption and diffusion behavior on pyrophyllite at different temperatures (in Chinese)
82. How water and counterions diffuse into the hydrated montmorillonite10.1016/j.ssi.2011.09.020 ↗
83. Temperature effects on the diffusion of water and monovalent counterions in the hydrated montmorillonite10.1016/j.physa.2013.07.019 ↗
84. Interactions between clay portions with various contacts and subjected to specific environmental conditions10.1016/j.apsusc.2013.11.138 ↗
85. Molecular simulation study of hydrated Na-rectorite10.1021/la503900h ↗