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Molecular dynamics simulation of quartz deformation under slow earthquake background

Science China earth sciences 2025年

作者： Jingxian SUN Qianqian GUO Quanlin HOU College of earth and Planetary sciences University of Chinese Academy of Sciences Key Laboratory of computational Geodynamics CAS

Slow earthquakes are the primary mechanism of slow energy release, and research on the focal mechanism has been inconclusive. Studies have primarily focused on the friction law based on physical mechanisms and have suggested that slow earthquakes are caused by brittle faults. However, the focal strength and structural characteristics of slow earthquakes in subduction zones provide evidence of plastic deformation. What is the role of plastic deformation in the focal mechanisms of slow earthquakes? Mechanochemical study have shown that mechanical forces can directly affect chemical bonds. In this study,we examine the storage and release of chemical energy during plastic deformation and consider a mechanochemical process in the focal mechanism of slow earthquakes. Combined with the Tersoff potential, molecular dynamics simulation on the shear deformation process of two α-quartz crystals show that the shear modulus of α-quartz is 18 GPa, and that the crystal model primarily exhibits atoms flowing and changing in the direction of chemical bonds during the steady-state flow stage. The molecular potential energy and stress vary in an oscillating up-and-down curve during shear, indicating that chemical energy can be stored and released during plastic deformation. This is consistent with the energy variation during slow earthquakes. Under the initial simple-shear loading condition, α-quartz crystals undergo general shear deformation instead of plane strain and the angle between the longest instantaneous stretching axis （ISA1） and the shearing direction is approximately 30°, not 45°. Both the deformation type and direction of ISA1are contrary to basic deformation theory, which may provide clues for future *** study reveals the process of quartz elastic-plastic shear deformation on an atomic scale. This information is useful for understanding focal mechanisms of slow earthquakes. This study is part of a series of investigations on tectonic stress chemistry.

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Late Ordovician Mass Extinction: earth, fire and ice

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National Science Review 2024年第1期11卷 51-65页

作者： David A.T.Harper Palaeoecosystems group Department of Earth SciencesDurham University

The Late Ordovician Mass Extinction was the earliest of the ‘big' five extinction events and the earliest to affect the trajectory of metazoan life. Two phases have been identified near the start of the Hirnantian period and in the middle. It was a massive taxonomic extinction, a weak phylogenetic extinction and a relatively benign ecological extinction. A rapid cooling, triggering a major ice age that reduced the temperature of surface waters, prompted a drop in sea level of some 100 m and introduced toxic bottom waters onto the shelves. These symptoms of more fundamental planetary processes have been associated with a range of factors with an underlying driver identified as volcanicity. Volcanic eruptions, and other products, may have extended back in time to at least the Sandbian and early Katian, suggesting the extinctions were more protracted and influential than hitherto documented.

关键词： Ordovician LOME paleoecology palaeobiogeography biotas

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An Efficient Multi-Scale Modelling Approach for ssDNA Motion in Fluid Flow

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Journal of Bionic Engineering 2008年第4期5卷 299-307页

作者： M. Benke E. Shapiro D. Drikakis Fluid Mechanics and computational Science group Department of Aerospace Sciences Cranfield University

The paper presents a multi-scale modelling approach for simulating macromolecules in fluid flows. Macromolecule transport at low number densities is frequently encountered in biomedical devices, such as separators, detection and analysis systems. Accurate modelling of this process is challenging due to the wide range of physical scales involved. The continuum approach is not valid for low solute concentrations, but the large timescales of the fluid flow make purely molecular simulations prohibitively expensive. A promising multi-scale modelling strategy is provided by the meta-modelling approach considered in this paper. Meta-models are based on the coupled solution of fluid flow equations and equations of motion for a simplified mechanical model of macromolecules. The approach enables simulation of individual macromolecules at macroscopic time scales. Meta-models often rely on particle-corrector algorithms, which impose length constraints on the mechanical model. Lack of robustness of the particle-corrector algorithm employed can lead to slow convergence and numerical instability. A new FAst Linear COrrector （FALCO） algorithm is introduced in this paper, which significantly improves computational efficiency in comparison with the widely used SHAKE algorithm. Validation of the new particle corrector against a simple analytic solution is performed and improved convergence is demonstrated for ssDNA motion in a lid-driven micro-cavity.

关键词： multi-scale modelling DNA macromolecule transport meta-modelling particle corrector

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Key geodynamic processes and driving forces of Tethyan evolution

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Science China earth sciences 2023年第12期66卷 2666-2685页

作者： Zhong-Hai LI Fengyuan CUI Shuting YANG Xinyi ZHONG Key Laboratory of computational Geodynamics College of Earth and Planetary SciencesUniversity of Chinese Academy of SciencesBeijing 100049China

Tethys tectonic system has experienced a long-term evolution history,including multiple Wilson cycles;thus,it is an ideal target for analyzing plate tectonics and *** evolution is typically characterized by a series of continental blocks that separated from the Gondwana in the Southern Hemisphere,drifted northward,and collided and accreted with Laurasia in the Northern *** this process,the successive opening and closing of multistage Tethys oceans(e.g.,Proto-Tethys,Paleo-Tethys,and Neo-Tethys)are considered core parts of the Tethyan ***,focusing on the life cycle of an oceanic plate,four key geodynamic processes during the Tethyan evolution,namely,continental margin breakup,subduction initiation(SI),Mid-Ocean Ridge(MOR)subduction,and continental collision,were highlighted and dynamically analyzed to gather the following insights.(1)Breakup of the narrow continental margin terranes from the northern Gondwana is probably controlled by plate subduction,particularly the subduction-induced far-field *** breakup of the Indian continent and the subsequent spreading of the Indian Ocean can be attributed to the interactions between multiple mantle plumes and slab drag-induced far-field stretching.(2)Continental margin terrane collision-induced subduction transference/jump is a key factor in progressive Tethyan evolution,which is driven by the combined forces of collision-induced reverse push,far-field ridge push,and mantle flow ***,lithospheric weakening plays an important role in the occurrence of SI.(3)MOR subduction is generally accompanied by slab *** case of the considerably reduced or temporary absence of slab pull,mantle flow traction may contribute to the progression of plate *** subduction can dynamically influence the overriding and downgoing plates by producing important and diagnostic geological records.(4)The large gravitational potential energy of the Tibetan Plateau indicat

关键词： Continental margin breakup Subduction initiation Mid-Ocean Ridge subduction Continental collision Tethys geodynamics

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Economic effect of China's carbon neutrality target under shared socioeconomic pathways

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Science China earth sciences 2025年第1期68卷 142-157页

作者： Zemiao LIU Xianjin HUANG Xinxian QI School of Geography and Ocean Science Nanjing University Key Laboratory of Carbon Neutrality and Territory Optimization Ministry of Natural Resources Frontiers Science Center for Critical earth Material Cycling Nanjing University

Economic feasibility is crucial for achieving the carbon neutrality target. However, current integrated assessments often underestimate the economic impacts of mitigation policies due to the lack of consideration of their economic benefits. This study integrates a warming-labour productivity model with a typical integrated assessment model using shared socioeconomic pathways. It simulates China's economic development and carbon emission levels under both baseline and carbon-neutral policy scenarios, evaluating the economic costs and benefits of emission reduction policies aimed at achieving carbon neutrality. These findings reveal the following:(1) The economic costs of emission reduction policies are projected to peak between 2050 and 2060, ranging from 0.41% to 9.37% of total GDP in the baseline scenario, primarily due to increased energy prices and R&D investments. These costs are expected to decline rapidly after 2070.(2) China's carbon-neutral policies will mitigate global warming, with the economic benefits of mitigation projected to reach 5.65% to 17.24% of China's total GDP by 2100.(3) Lowcarbon scenarios SSP1 and SSP4 could significantly reduce initial economic costs and advance the onset of net economic gains to 2060. This integrated assessment confirms that China's carbon neutrality target offers substantial net economic benefits in the long term. To minimize initial economic costs, efforts should focus on enhancing consumption-side transitions, upgrading lowcarbon technologies, and adopting new energy sources.

关键词： Climate change China Carbon neutrality Economic effects Policy

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Hot versus cold subduction initiation

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National Science Review 2024年第2期11卷 101-102页

作者： Zhong-Hai Li Key Laboratory of computational Geodynamics College of Earth and Planetary SciencesUniversity of Chinese Academy of Sciences

In the framework of plate tectonics, subduction initiation(SI) indicates the birth of a plate convergent boundary, which is a key point of plate tectonics and Wilson's cycle; however, its dynamic process is not well c...

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Dynamics of thinning and destruction of the continental cratonic lithosphere: Numerical modeling

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Science China earth sciences 2018年第7期61卷 823-852页

作者： Mingqi LIU Zhonghai LI Key Laboratory of computational Geodynamics College of Earth and Planetary Sciences University of Chinese Academy of Sciences Institute of Geology Chinese Academy of Geological Sciences

Thinning of the cratonic lithosphere is common in nature, but its destruction is not. In either case, the mechanisms for both thinning and destruction are still widely under debate. In this study, we have made a review on the processes and mechanisms of thinning and destruction of cratonic lithosphere according to previous studies of geological/geophysical observations and numerical simulations, with specific application to the North China Craton(NCC). Two main models are suggested for the thinning and destruction of the NCC, both of which are related to subduction of the oceanic lithosphere. One is the "bottom-up" model, in which the deeply subducting slab perturbs and induces upwelling from the hydrous mantle transition zone(MTZ). The upwelling produces mantle convection and erodes the bottom of the overriding lithosphere by the fluid-meltperidotite reaction. Mineral compositions and rheological properties of the overriding lithospheric mantle are changed, allowing downward dripping of lithospheric components into the asthenosphere. Consequently, lithospheric thinning or even destruction occurs. The other is the "top-down" model, characterized by the flat subduction of oceanic slab beneath the overriding cratonic lithosphere. Dehydration reactions from the subducting slab would significantly hydrate the lithospheric mantle and decrease its rheological strength. Then the subduction angle may be changed from shallow to steep, inducing lateral upwelling of the asthenosphere. This upwelling would heat and weaken the overriding lithospheric mantle, which led to the weakened lithospheric mantle dripping into the asthenosphere. These two models have some similarities, in that both take the subducting oceanic slab and relevant fluid migration as the major driving mechanism for thinning or destruction of the overriding cratonic lithosphere. The key difference between the two models is the effective depth of the subducting oceanic slab. One is stagnation and flattening in t

关键词： Lithospheric thinning Cratonic destruction Big mantle wedge Plate subduction Fluid migration Numericalmodeling

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Micromechanical investigation of granular ratcheting using a discrete model of polygonal particles

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Particuology 2008年第6期6卷 390-403页

作者： Fernando Alonso-Marroquín Hans B. Mhlhaus Hans J. Herrmann earth Systems Science computational Centre & School of Physical sciences The University of Queensland earth Systems Science computational Centre The University of Queensland Institut fr Baustoffe ETH-HenggerbergZrich

We use a two-dimensional model of polygonal particles to investigate granular ratcheting. Ratcheting is a long-term response of granular materials under cyclic loading, where the same amount of permanent deformation is accumulated after each cycle. We report on ratcheting for low frequencies and extremely small loading amplitudes. The evolution of the sub-network of sliding contacts allows us to understand the micromechanics of ratcheting. We show that the contact network evolves almost periodically under cyclic loading as the sub-network of the sliding contacts reaches different stages of anisotropy in each cycle. Sliding contacts lead to a monotonic accumulation of permanent deformation per cycle in each particle. The distribution of these deformations appears to be correlated in form of vortices inside the granular assembly.

关键词： Granular systems Dynamics and kinematics of rigid bodies Molecular dynamics methods

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Annual temperatures during the last 2485 years in the mid-eastern Tibetan Plateau inferred from tree rings

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Science China earth sciences 2009年第3期52卷 348-359页

作者： Hans W. LINDERHOLM Regional Climate group Department of Earth Sciences University of Gothenburg

By combining living trees and archaeological wood, the annual mean temperatures were reconstructed based on ring-width indices of the mid-eastern Tibetan Plateau for the past 2485 years. The climate variations revealed by the reconstruction indicate that there were four periods to have average tem- peratures similar to or even higher than that mean of 1970 to 2000 AD. A particularly notable rapid shift from cold to warm, we call it the "Eastern Jin Event", occurred from 348 AD to 413 AD. Calculation re- sults show that the temperature variations over the mid-eastern Tibetan Plateau are not only repre- sentative for large parts of north-central China, but also closely correspond to those of the entire Northern Hemisphere over long time scales. During the last 2485 years, the downfall of most major dynasties in China coincides with intervals of low temperature. Compared with the temperature records in other regions of China during the last 1000 years, this reconstruction from the Tibetan Plateau shows a significant warming trend after the 1950s.

关键词： mid-eastern Tibetan Plateau tree rings temperature variations dynasty’s downfall

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The effects of understory vegetation on P availability in Pinus radiata forest stands: A review

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Journal of Forestry Research 2014年第3期25卷 489-500页

作者： A.Arivin Rivaie Soil and earth sciences group Institute of Natural Resources Massey University

In many second-rotation Pinus radiata forest planta-tions, there has been a steady trend towards wider tree spacing and an increased rate of application of P fertiliser. Under these regimes, the potential for understory growth is expected to in-crease through increased light and greater nutrient resources. Therefore, understory vegetation could become a more signifi-cant component of P cycling in P. radiata forests than under closely-spaced stands. Studies have shown that growth rates and survival of trees is reduced in the presence of understory vegeta-tion due to the competition of understory vegetation with trees. Other studies have suggested that understory vegetation might have beneficial effects on nutrient cycling and conservation within forest stands. This review discusses the significance of understory vegetation in radiata pine forest stands, especially their role in enhancing or reducing P availability to forest trees.

关键词： understory vegetation significance phosphorus cycling Pinus radiata forests

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