硅酸盐学报

深地质处置缓冲/回填材料分子动力学研究进展

PDF下载

戴文杰 ¹ , 陈永贵 ¹^,² , 李裕诚 ¹ , 叶为民 ¹^,² , 王琼 ¹

硅酸盐学报 | 综合评述 2025,53(5): 1269-1281

收起

硅酸盐学报 |综合评述 2025 , 53 (5) : 1269 -1281

深地质处置缓冲/回填材料分子动力学研究进展

全屏

戴文杰¹, 陈永贵¹^,², 李裕诚¹, 叶为民¹^,², 王琼¹

作者信息

^1．同济大学土木工程学院地下建筑与工程系，上海 200092

^2．同济大学土木工程防灾减灾全国重点实验室，上海 200092

通讯作者:

陈永贵（1976—），男，博士，教授。

作者简介:

戴文杰（1995—），男，博士研究生。

Advanced Progress in Molecular Dynamics Simulations of Buffer/Backfill Materials for Deep Geological Repository

Wenjie DAI¹, Yonggui CHEN¹^,², Yucheng LI¹, Weimin YE¹^,², Qiong WANG¹

Affiliations

^1.Department of Geotechnical Engineering, Tongji University, Shanghai 200092, China

^2.State Key Laboratory of Disaster Reduction in Civil Engineering, Tongji University, Shanghai 200092, China

Corresponding Author:

CHEN Yonggui (1976-), male, Ph.D., Professor. E-mail: cyg@tongji.edu.cn

DAI Wenjie (1995-), male, Doctoral candidate. E-mail: 2111345@tongji.edu.cn

出版时间: 2025-05-20 doi: 10.14062/j.issn.0454-5648.20240625

文章导航

摘要

收起

作为深地质处置库首选的缓冲/回填材料，高压实膨润土优良的工程性能主要取决于蒙脱石的含量与类型。近场环境下，蒙脱石水-力性质的变化直接影响高放废物的安全处置。分子动力学技术克服了传统实验手段在表征分子尺度动态问题上的不足，将高压实膨润土缓冲性能的研究尺度从微米级扩展至纳米级。本文阐述了分子动力学在黏土研究中的应用基础，综述了控制蒙脱石水-力性质的层间分子行为机制与基于分子动力学的介观建模探索，并对未来进一步的研究方向提出展望。

关键词

深地质处置 / 膨润土 / 缓冲性能 / 分子动力学

Abstract

收起

The utilization of compacted bentonite as the preferred buffer and backfill material in deep geological repositories for high-level radioactive waste disposal is well established due to its excellent engineering properties. The effectiveness of bentonite in such applications is largely influenced by its mineral composition, particularly the content and type of montmorillonite, a key clay mineral. Montmorillonite's ability to swell and its expansive nature make it highly effective in minimizing the migration of radionuclides and providing stability to the repository structure. In near-field environments, which are the zones closest to the waste container, changes in the physical and chemical properties of montmorillonite, especially its water retention and mechanical strength, have a direct impact on the long-term safety and performance of the repository. The accurate understanding of these properties under various environmental conditions is critical to ensuring that the bentonite buffer effectively isolates the waste over extended time periods.

Traditionally, experimental methods such as X-ray diffraction (XRD), scanning electron microscopy (SEM), and various mechanical tests have been used to study the behavior of bentonite. While these techniques provide valuable macroscopic data, they fall short in addressing the molecular and atomic-scale interactions that govern the material's behavior. The hydro-mechanical properties of montmorillonite, which are essential for its performance as a buffer material, depend on the interactions between water molecules and the mineral's surface and interlayer spaces. These interactions occur on the molecular scale, and understanding them requires a more detailed, atomistic approach. This is where molecular dynamics (MD) simulations come into play.

This paper reviews the applications of molecular dynamics in clay mineral research, particularly focusing on montmorillonite. It provides an in-depth look at how MD simulations can elucidate the mechanisms of interlayer molecular behavior that govern the hydro-mechanical properties of montmorillonite. The behavior of water in montmorillonite, such as its adsorption, diffusion, and swelling, is highly dependent on the interlayer spacing and the electrostatic interactions between the mineral surfaces and water molecules. These interactions are crucial for understanding the swelling pressure, permeability, and mechanical strength of the material, all of which are key factors in its performance as a buffer material. The paper also discusses how mesoscopic modeling, based on molecular dynamics simulations, can bridge the gap between the molecular scale and the macroscopic properties of bentonite. Mesoscopic models are useful for simulating larger systems, such as the behavior of bentonite under stress or hydration, while still retaining the molecular-level interactions. These models help to scale up the insights gained from molecular dynamics simulations, enabling researchers to predict the material's mesoscopic behavior under field conditions. In addition, the paper highlights key future research directions. Continued advancements in molecular dynamics, such as improved computational power and simulation accuracy, will enable more detailed studies of montmorillonite's interactions with other repository components, including radionuclides. Additionally, combining molecular dynamics with other methods like finite element modeling could provide a more comprehensive understanding of bentonite behavior. Future research should focus on refining mesoscopic models, improving long-term prediction accuracy, and validating simulations with real-world data.

Ultimately, the goal of this research is to improve the understanding of the complex molecular mechanisms that govern the behavior of compacted bentonite in near-field environments. By using molecular dynamics simulations to explore these mechanisms, researchers can develop more accurate models of the material's performance, leading to better-designed, more effective buffers for high-level waste disposal. This, in turn, will contribute to the safety and sustainability of deep geological disposal systems for nuclear waste, ensuring that they meet the stringent requirements for long-term isolation and containment of hazardous materials.

Summary and prospects

Recent advances in molecular dynamics (MD) have significantly expanded the study of bentonite buffering performance in deep geological repositories, extending the research scale from the micrometer to the nanometer level. This has provided crucial data and theoretical insights into material behavior, cross-scale modeling, and optimization. The accuracy of MD simulations largely depends on the appropriate selection of force fields and initial structures, with the development of clay-specific force fields (e.g., ClayFF) and databases providing a solid foundation. However, parameter adjustments for specific clay types are necessary to ensure computational precision. MD simulations have uncovered the molecular mechanisms behind montmorillonite expansion under various environmental conditions, challenging traditional models that simplified montmorillonite as a "parallel capacitor" and offering potential for refining theoretical models. These studies also link interlayer configurations to overall mechanical properties, supporting more accurate predictions of radionuclide migration and informing buffer material development. Additionally, the introduction of granular and discrete element methods has overcome the scale limitations of traditional MD, enabling more effective mesoscopic modeling of bentonite. Such models offer significant advantages in simulating aggregate expansion, permeability, and deformation, improving the accuracy of particle interaction and soil-water behavior. However, a unified modeling framework is still a key area of focus in current research.

Looking ahead, future research should prioritize the development of new force fields that can simulate chemical processes, the creation of microstructural models to describe complex hydro-mechanical behaviors, and the integration of MD with multi-scale numerical platforms to predict long-term buffer performance. This integrated approach will provide important scientific support and technical guidance for the construction of geological repositories.

Key words

deep geological disposal / bentonite / buffering properties / molecular dynamics

引用本文

戴文杰, 陈永贵, 李裕诚, 叶为民, 王琼. 深地质处置缓冲/回填材料分子动力学研究进展. 硅酸盐学报, 2025 , 53 (5) : 1269 -1281 . DOI: 10.14062/j.issn.0454-5648.20240625

Wenjie DAI, Yonggui CHEN, Yucheng LI, Weimin YE, Qiong WANG. Advanced Progress in Molecular Dynamics Simulations of Buffer/Backfill Materials for Deep Geological Repository[J]. Journal of the Chinese Ceramic Society, 2025 , 53 (5) : 1269 -1281 . DOI: 10.14062/j.issn.0454-5648.20240625

基金

收起

国家杰出青年科学基金(42125701)
国家自然科学基金项目(42430713)
上海市教委科研创新计划重大项目(2023ZKZD26)
中央高校基本科研业务费

参考文献

收起

文献

收起

参考文献引证文献

排序方式：

2025年第53卷第5期

PDF下载

引用本文

BibTeX

文章信息

doi: 10.14062/j.issn.0454-5648.20240625

接收时间：2024-09-27
首发时间：2026-10-22
出版时间：2025-05-20

补充材料

相关文章

文章信息

作者

出版历史

收稿日期：2024-09-27
修回日期：2024-10-26

基金

国家杰出青年科学基金(42125701)

国家自然科学基金项目(42430713)

上海市教委科研创新计划重大项目(2023ZKZD26)

中央高校基本科研业务费

作者信息

^1．同济大学土木工程学院地下建筑与工程系，上海 200092

^2．同济大学土木工程防灾减灾全国重点实验室，上海 200092

通讯作者:

陈永贵（1976—），男，博士，教授。

参考文献

分享链接

https://castjournals.cast.org.cn/joweb/gsyxb/CN/10.14062/j.issn.0454-5648.20240625

分享至

全文二维码

扫描看全文

引用本文

BibTeX

本文的引用情况

2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

关闭全屏

BibTeX
EndNote
RefWorks
TxT