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Taking materials dynamics to new extremes using machine learning interatomic potentials

Yang Yang, Long Zhao, Chen-Xu Han, Xiang-Dong Ding, Turab Lookman, Jun Sun, Hong-Xiang Zong
2021 Journal of Materials Informatics  
Atomic simulations have had a considerable impact on this endeavor because of their ability to uncover materials' microstructure evolution and properties at the scale of the relevant physical phenomena  ...  In many cases, the availability of sufficiently accurate but efficient interatomic potentials has become a serious bottleneck for performing these simulations as traditional potentials fail to represent  ...  In this way, phase transitions of large and complex systems can be accessible.  ... 
doi:10.20517/jmi.2021.001 fatcat:qsmwfwkv6fffpoeyelpmqoqqta

Mathematical model of the heat interaction between the metal matrix and the reinforcement phase during the production of Metal Matrix Composites

Daniela Todorova Spasova, Krastin Krasimirov Yordanov
2018 Annual Journal of Technical University of Varna  
The established simulation clarifies temperature fields and the causal liaison between the metal matrix and the reinforcement phase in the formation of the macro and microstructure at the time of production  ...  This present paper is relevant to the establishment on mathematical model of the heat interaction between the metal matrix (liquid phase- Cu) and a reinforcement (solid- Fe) phase, during the production  ...  A simulation was created, which clarifies the temperature fields and the causal liaison between the matrix and the reinforcement phase at the time of obtaining the complex relief MMC by the capillary molding  ... 
doi:10.29114/ajtuv.vol2.iss1.61 fatcat:yiiy2izwqzefjicsymd7qlz6p4

Computer simulations of structure and transport in glasses and supercooled liquids

Peter H Poole
1998 Current opinion in solid state & materials science  
New insights into the origins of 'polyamorphism' have been obtained from simulations of water and silica.  ...  in supercooled liquids; in particular several studies have identified a growing dynamical length scale as the glass transition is approached.  ...  [27] have used MD simulations to clarify the precise mechanism by which alphaquartz undergoes pressure-induced amorphization.  ... 
doi:10.1016/s1359-0286(98)80050-8 fatcat:ayoep6juw5dxpdw7gofvzrzh7i

Non-thermal phase transitions in semiconductors under femtosecond XUV irradiation

Nikita A. Medvedev, Harald O. Jeschke, Beata Ziaja, Libor Juha, Saša Bajt, Richard London, René Hudec, Ladislav Pina
2013 Damage to VUV, EUV, and X-ray Optics IV; and EUV and X-ray Optics: Synergy between Laboratory and Space III  
It can turn a material into a new phase state on ultrashort timescales. Recently developed hybrid model for treating all of these processes with different computational tools was reported in [N.  ...  However, for the latter case, the time of the nonthermal phase transition is longer (few tens of fs for P=const vs few hundreds of fs for V=const) and the damage threshold is slightly higher (0.69 eV/atom  ...  The timescale of this phase transition lays within few tens up to few hundreds of femtoseconds, depending on used approximations: the simulation with the constant pressure results in sub-100 fs phase transition  ... 
doi:10.1117/12.2019123 fatcat:j65aldt5bzha3n7ww5abhyc5y4

Material functionalities from molecular rigidity: Maxwell's modern legacy

Matthieu Micoulaut, Yuanzheng Yue
2017 MRS bulletin  
Using such improved tools, the elastic phase diagram of the phase-change materials could be predicted. 21 Given the general use of such simulations, classical or ab initio , for the description of complex  ...  But how does this connect to material properties at the atomic scale?  ... 
doi:10.1557/mrs.2016.298 fatcat:4qro2pnepveo7bccsrgc7evuve

Thermodynamics of molecular recognitions between antineoplastic drug taxol and phosphatidylcholine

Erhan Süleymanoglu
2010 Brazilian Archives of Biology and Technology  
Moreover, the question of how higher amounts of the drug give rise to membrane deformation could be clarified in more detail.  ...  In these circumstances, the glass transition temperature was more informative than the main phase transition temperature.  ... 
doi:10.1590/s1516-89132010000600011 fatcat:hlg6reqyhzdmhd6ca3hfkygbwm

Simple analytical model reveals the functional role of embodied sensorimotor interaction in hexapod gaits

Yuichi Ambe, Shinya Aoi, Timo Nachstedt, Poramate Manoonpong, Florentin Wörgötter, Fumitoshi Matsuno, Gennady Cymbalyuk
2018 PLoS ONE  
Our results clarified how this specific foot contact sensory feedback contributes to generation of insect-like ipsilateral interlimb coordination during hexapod locomotion. a1111111111 a1111111111 a1111111111  ...  To clarify the reasons for these differences, we performed computer simulations that involved reduction of the PD feedback gains of the joint controller.  ...  We obtain the perturbations after they have evolved over one gait cycle ðDc 0 1 ; Dc 0 2 Þ from the amount of phase resetting that occurs at each event using where l Dw A detailed explanation of how we  ... 
doi:10.1371/journal.pone.0192469 pmid:29489831 pmcid:PMC5831041 fatcat:ypf4s4llffhcdnpqqesxor3pv4

Analysis of Task Difficulty Sequences in a Simulation-Based POE Environment [chapter]

Sadia Nawaz, Namrata Srivastava, Ji Hyun Yu, Ryan S. Baker, Gregor Kennedy, James Bailey
2020 Lecture Notes in Computer Science  
Task difficulty (TD) reflects students' subjective judgement on the complexity of a task.  ...  In terms of TD transitions, difficulty level hard followed by a hard may lead to poorer learning outcomes.  ...  Further, we observe how TDs vary in a simulation-based learning environment (e.g., is it more probable for TDs to transition from easy to hard or vice-versa).  ... 
doi:10.1007/978-3-030-52237-7_34 fatcat:qudsj7tyxzbo3ddldo4gjiwg6y

Highly anisotropic resistivities in the double-exchange model for strained manganites

Shuai Dong, Seiji Yunoki, Xiaotian Zhang, Cengiz Şen, J.-M. Liu, Elbio Dagotto
2010 Physical Review B  
At the nanoscale, the anisotropic double-exchange and Jahn-Teller distortions are found to be responsible for the robust anisotropic resistivities observed here via Monte Carlo simulations.  ...  In addition, our calculations also confirm the formation of anisotropic clusters in phase-separated manganites, which magnifies the anisotropic resistivities.  ...  research interests in complex oxides heterostructures. 26, 27 In fact, phase transitions driven by strains have been discussed in manganite thin films for several years  ... 
doi:10.1103/physrevb.82.035118 fatcat:pbiyi4rgzjhqfaynafu6kvanl4

2P132 Dynamics of transcriptional apparatus in eukaryotic gene expression(08. Molecular genetics & Gene expression,Poster)

S. S Ashwin, Masaki Sasai
2013 Seibutsu Butsuri  
An unsolved problem is clarifying how water molecules on the membrane surface diffuse.  ...  Using mean field and simulation, we report a novel phase arising due to TA dynamics.  ...  An unsolved problem is clarifying how water molecules on the membrane surface diffuse.  ... 
doi:10.2142/biophys.53.s180_6 fatcat:ablceudm55dvtlpcszfycbdxiu

2P131 Aging of water molecules on cell membrane surfaces(07. Water & Hydration & Electrolyte,Poster)

Eiji Yamamoto, Takuma Akimoto, Masato Yasui, Kenji Yasuoka
2013 Seibutsu Butsuri  
An unsolved problem is clarifying how water molecules on the membrane surface diffuse.  ...  Using mean field and simulation, we report a novel phase arising due to TA dynamics.  ...  An unsolved problem is clarifying how water molecules on the membrane surface diffuse.  ... 
doi:10.2142/biophys.53.s180_5 fatcat:gxit75dffvcqjhbffh7j7vtb3m

2P127 Thermodynamic analysis of ATP hydrolysis in non aqueous solvent(07. Water & Hydration & Electrolyte,Poster)
2P127 非水溶媒中でのATP加水分解の熱力学的解析(07.水・水和/電解質,ポスター,日本生物物理学会年会第51回(2013年度))

Hideyuki Komatsu
2013 Seibutsu Butsuri  
An unsolved problem is clarifying how water molecules on the membrane surface diffuse.  ...  Using mean field and simulation, we report a novel phase arising due to TA dynamics.  ...  An unsolved problem is clarifying how water molecules on the membrane surface diffuse.  ... 
doi:10.2142/biophys.53.s180_1 fatcat:3evblxbjdjclbbkqkyevyadvca

The force of shape

Philip Ball
2014 Nature Materials  
The crystallization of colloidal hard spheres is also considered to be an entropically driven phase transition 9 .  ...  Using computer simulations of polyhedral packings, they clarify the concept of a shapedependent directional entropic force, showing that it can be given a rigorous description based on the role of shape  ... 
doi:10.1038/nmat4142 pmid:25410980 fatcat:ordnv3badfdt7ltbp5u2cz3rx4

Numerical Methods in Studies of Liquid Crystal Elastomers

Madjid Soltani, Kaamran Raahemifar, Arman Nokhosteen, Farshad Moradi Kashkooli, Elham L. Zoudani
2021 Polymers  
Liquid crystal elastomers (LCEs) are a type of material with specific features of polymers and of liquid crystals.  ...  methods are used for LCE modeling, viz. finite element method, Monte Carlo and molecular dynamics, and the growing interest and reliance on computer modeling for predicting the opto-mechanical behavior of complex  ...  MD simulations were used to study how phase transition from polydomain to monodomain occurs in LCEs on a molecular scale, using a coarse grain model in which ellipsoidal shapes were used to describe the  ... 
doi:10.3390/polym13101650 pmid:34069440 fatcat:pkeihlxxifbmxcm7qiwqxxll7y

Amorphous polymorphism

Peter H. Poole, Tor Grande, F. Sciortino, H.E. Stanley, C.Austen Angell
1995 Computational materials science  
Recent studies of amorphous solid materials have revealed the possibility that more than one distinct amorphous phase may be formed from the same substance.  ...  Guided by computer simulation results on these substances we show how a thermodynamic explanation of these phenomena is possible, specifically that amorphous polymorphism occurs in substances where the  ...  Computer simulation investigations of amorphous solid Hz0 have typically focussed on clarifying the microscopic origin of amorphous polymorphism in this material, and have elucidated the atomic displacements  ... 
doi:10.1016/0927-0256(95)00044-9 fatcat:5mtxu6uupnhxxcd2p2kytok3uu
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