SCStore: managing scientific computing packages for hybrid system with containers

Zhang, Wusheng; Lin, Jiao; Xu, Wenjun; Fu, Haohuan; Yang, Guangwen

doi:10.23919/tst.2017.8195349

Cited by 46 publications

(24 citation statements)

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“…3). MD simulations were performed using the large-scale atomic/molecular massively parallel simulator package 45,46 . The adaptive intermolecular reactive empirical bond-order (AIREBO) potential function is used to describe the inter-atomic interaction in graphene 47 .…”

Section: Methodsmentioning

confidence: 99%

Elastic straining of free-standing monolayer graphene

et al. 2020

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The sp 2 nature of graphene endows the hexagonal lattice with very high theoretical stiffness, strength and resilience, all well-documented. However, the ultimate stretchability of graphene has not yet been demonstrated due to the difficulties in experimental design. Here, directly performing in situ tensile tests in a scanning electron microscope after developing a protocol for sample transfer, shaping and straining, we report the elastic properties and stretchability of free-standing single-crystalline monolayer graphene grown by chemical vapor deposition. The measured Young's modulus is close to 1 TPa, aligning well with the theoretical value, while the representative engineering tensile strength reaches~50-60 GPa with sample-wide elastic strain up to~6%. Our findings demonstrate that single-crystalline monolayer graphene can indeed display near ideal mechanical performance, even in a large area with edge defects, as well as resilience and mechanical robustness that allows for flexible electronics and mechatronics applications.

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Section: Methodsmentioning

confidence: 99%

Elastic straining of free-standing monolayer graphene

et al. 2020

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“…This work was financially supported by the National Science Foundation for Distinguished Young Scholars (Grant 21425416), and the National Natural Science Foundation of China (Grant 21734006, 21590792, 91427301, and 21821001), the National Basic Research Plan of China (2018YFA0208900) and China Postdoctoral Science Foundation (2018M640112). The calculations were performed by using supercomputers at Tsinghua National Laboratory for Information Science and Technology . The authors also acknowledge the Tsinghua Xuetang Talents Program for providing computational resources.…”

Section: Acknowledgementsmentioning

confidence: 99%

Quantifying the Bonding Strength of Gold‐Chalcogen Bonds in Block Copolymer Systems

Xiang

et al. 2019

Chemistry An Asian Journal

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Gold‐chalcogen interactions are ubiquitous in gold biological and medicinal systems. Understanding the nature of these interactions can provide the basis for regulating their structures and functionalities, and a reasonable way to interpret the differences in various properties. However, the relative strength of gold‐chalcogen bonds remains controversial, and the conclusions of many related works are inconsistent. Thus, in this work, we successfully quantified the relative strength of Au‐X (X=S, Se, and Te from chalcogenide‐containing A‐B‐A type block copolymers) interactions at the single‐molecule level through single‐molecule force spectroscopy (SMFS) from a kinetic point of view and quantum chemical studies from a thermodynamic point of view. Both sets of results suggested that the strength of the Au‐X bonds decreases as Au‐Te>Au‐Se>Au‐S. Our findings unveiled the relative strength and nature of gold‐chalcogen interactions, which may help expand their application in electronics, catalysis, medicine and many other fields.

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“…The communication mode is synchronous. Lines 6,8,10,12,14,16,18, and 20: The execute C-KMC in cell n indicates that the program executes KMC simulation on cell n .…”

Section: Mpi Finalize();mentioning

confidence: 99%

“…Borodin et al [7] used the CASINO-LKMC program to simulate the formation process of helium-vacancy clusters in the iron of body-centered cubic structures. Zhang et al [8] discussed a package management scheme based on containers. The newly developed method can ease the maintenance complexity and reduce human mistakes.…”

Section: Introductionmentioning

confidence: 99%

Crystal-KMC: parallel software for lattice dynamics monte carlo simulation of metal materials

Peng

Yang

et al. 2018

Tinshhua Sci. Technol.

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Kinetic Monte Carlo (KMC) is a widely used method for studying the evolution of materials at the microcosmic level. At present, while there are many simulation software programs based on this algorithm, most focus on the verification of a certain phenomenon and have no analog-scale requirement, so many are serial in nature. The dynamic Monte Carlo algorithm is implemented using a parallel framework called SPPARKS, but it does not support the Embedded Atom Method (EAM) potential, which is commonly used in the dynamic simulation of metal materials. Metal material-the preferred material for most containers and components-plays an important role in many fields, including construction engineering and transportation. In this paper, we propose and describe the development of a parallel software program called Crystal-KMC, which is specifically used to simulate the lattice dynamics of metallic materials. This software uses MPI to achieve a parallel multiprocessing mode, which avoid the limitations of serial software in the analog scale. Finally, we describe the use of the parallel-KMC simulation software Crystal-KMC in simulating the diffusion of vacancies in iron, and analyze the experimental results. In addition, we tested the performance of Crystal-KMC in "meta-Era" supercomputing clusters, and the results show the Crystal-KMC parallel software to have good parallel speedup and scalability.

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SCStore: managing scientific computing packages for hybrid system with containers

Cited by 46 publications

References 0 publications

Elastic straining of free-standing monolayer graphene

Elastic straining of free-standing monolayer graphene

Quantifying the Bonding Strength of Gold‐Chalcogen Bonds in Block Copolymer Systems

Crystal-KMC: parallel software for lattice dynamics monte carlo simulation of metal materials

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