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Learning physical states of bulk crystalline materials from atomic trajectories in molecular dynamics simulation

Chinese Physics B 2022年第12期31卷 405-410页

作者： Tian-Shou Liang Peng-Peng Shi San-Qing Su Zhi Zeng School of Mechanical and Electrical Engineering Xi’an University of Architecture and TechnologyXi’an 710055China School of Civil Engineering Xi’an University of Architecture and TechnologyXi’an 710055China School of Mechano-Electronic Engineering Xidian UniversityXi’an 710071China

Melting of crystalline material is a common physical phenomenon,yet it remains elusive owing to the diversity in physical *** this work,we proposed a deep learning architecture to learn the physical states(solid-or liquidphase)from the atomic trajectories of the bulk crystalline materials with four typical lattice *** method has ultrahigh accuracy(higher than 95%)for the classification of solid-liquid atoms during the phase transition process and is almost insensitive to *** atomic physical states are identified from atomic behaviors without considering any characteristic threshold parameter,which yet is necessary for the classical *** phase transition of bulk crystalline materials can be correctly predicted by learning from the atomic behaviors of different materials,which confirms the close correlation between atomic behaviors and atomic physical *** evidences forecast that there should be a more general undiscovered physical quantity implicated in the atomic behaviors and elucidate the nature of bulk crystalline melting.

关键词： melting phase transition crystalline materials physical states deep learning molecular dynamics simulation

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Contactless Raman Spectroscopy-Based Monitoring of physical states of Silyl-Modified Polymers during Cross-Linking

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Green and Sustainable Chemistry 2016年第4期6卷 151-166页

作者： Boris Colin Olivier Lavastre Stéphane Fouquay Guillaume Michaud Frédéric Simon Olivier Laferte Jean-Michel Brusson Laboratory of Functional Materials Institut Electronique Télecommunication Rennes Unité Mixte Recherche 6164 Centre National Recherche Scientifique University of RENNES 1 Rennes France Bostik Smart Technology Center Zac du bois de Plaisance 101 Venette France TOTAL S.A. Tour Michelet A 24 Cours Michelet La Defence France

Cross-linking of silyl-modified polymers occurs at the alkoxysilane groups attached to the ends of polymer chains by hydrolysis and polycondensation mechanisms in the presence of moisture. During these reactions, three different physical states can be identified (viscous, skin effect and cross-linked state). Knowledge of the evolution of these states at each reaction time is essential to determine the open time for the adhe-sive industry and is generally obtained by a manual method. Automation of this moni-toring could avoid operator error and could be used for very long cross linking reac-tions or to screen a large number of catalysts. Thus, a contactless micro process tech-nology was developed to correlate these physical states with an optical technology, Raman spectroscopy, by monitoring the decrease in intensity of the Si-OCH3 groups during chemical reactions. This online characterization method can also be used to compare the efficiencies of several catalysts for the cross-linking of silyl-modified polymers, using a minimum amount of chemical materials.

关键词： Silyl Modified Polymers physical states Micro Contactless Monitoring Raman Spectroscopy Cross-Linking

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MECHANICAL BEHAVIORS OF SATURATED SAND UNDER COMPLICATED LOADING

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Acta Mechanica Solida Sinica 2004年第1期17卷 32-44页

作者： ShaoShengjun P.O.Box211 Xi＇anUniversityofTechnologyXi＇an710048China

The different physical states of saturated sand, including shear elasticity, positive dilatancy, and negative dilatancy (preliminary negative dilatancy, secondary negative dilatancy and reversal negative dilatancy) are revealed based on the pore water pressure response of saturated sand in undrained dynamic torsional tests of thin cylinder samples and also checked by the drained cyclic triaxial tests under a given mean effective normal stress. According to the effective stress path of different physical states under the undrained cyclic torsional tests the physical state transformation surface, stress history boundary and yield surface are determined, and the state boundary surface is also determined by the range of effective frictional stress state movement. Based on the moving yield surface without rotation, and the expanding stress history boundary surface relevant to the stress path variations under different physical states in 3D stress space, a physical state model is proposed to provide a new approach to calculating the transient pore water pressure under the undrained condition, and the volume strain of dilatation under drained condition in this paper.

关键词： saturated sand cyclic torsional tests cyclic triaxial tests physical states charac- teristic surfaces in 3D stress space physical states model

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