Promotion of crystal phase transitions by mass-of-cell control in molecular dynamics simulations: Phase transitions in benzene crystals

被引：4

作者：

Yonetani, Y

Yokoi, K

机构：

[1] Keio Univ, Sch Fundamental Sci & Technol, Kohoku Ku, Yokohama, Kanagawa 2238522, Japan

[2] Keio Univ, Fac Sci & Technol, Dept Appl Phys & Physicoinformat, Kohoku Ku, Yokohama, Kanagawa 2238522, Japan

来源：

MOLECULAR SIMULATION | 2001年 / 26卷 / 04期

关键词：

molecular dynamics simulation; Parrinello-Rahman constant-pressure method; benzene crystal; phase transition; global search;

D O I：

10.1080/08927020108024508

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The promotion of crystal phase transitions in molecular dynamics (MD) simulations was realized by controlling the momentum of the MD cell. It was implemented by increasing the mass or velocity of the MD cell instantaneously during simulations within the framework of the constant-pressure method by Parrinello and Rahman. This method induced phase transitions in benzene crystals which have not been obtained in conventional MD simulations. This method is useful for the global search of stable (and metastable) crystal structures.

引用

收藏

页码：273 / 285

页数：13

相关论文

共 47 条

[31] Can we predict the structure and stability of molecular crystals under increased pressure? First-principles study of glycine phase transitions [J].

Szeleszczuk, Lukasz ;

Pisklak, Dariusz Maciej ;

Zielinska-Pisklak, Monika .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2018, 39 (19) :1300-1306

[32] Revealing the mechanism underlying the phase transitions of high-amylose maize starch in ethylene glycol: An experimental and molecular dynamics simulation study [J].

Zhu, Yu ;

Ying, Liwei ;

Du, Xianfeng ;

Guo, Li ;

Zhu, Guilan ;

Lu, Hongxia .

FOOD CHEMISTRY-X, 2025, 28

[33] Phase transitions, hydrogen bond and crystal dynamics of p-methylbenzyl alcohol as studied by single crystal X-ray diffraction and 2H NMR [J].

Hashimoto, M ;

Harada, M ;

Mizuno, M ;

Hamada, M ;

Ida, T ;

Suhara, M .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2002, 57 (6-7) :381-387

[34] Gas-phase complexation of α-/β-cyclodextrin with amino acids studied by ion mobility-mass spectrometry and molecular dynamics simulations [J].

Chen, Yinjuan ;

Zuo, Zhicheng ;

Dai, Xinhua ;

Xiao, Peng ;

Fang, Xiang ;

Wang, Xuefeng ;

Wang, Wenning ;

Ding, Chuan-Fan .

TALANTA, 2018, 186 :1-7

[35] Molecular Dynamics in Paraelectric Phase of KH2PO4 Crystals Studied by Single Crystal NMR and MAS NMR [J].

Paik, Younkee ;

Chang, Celesta L. .

JOURNAL OF THE KOREAN MAGNETIC RESONANCE SOCIETY, 2013, 17 (01) :19-23

[36] Shock-induced plasticity and phase transformation in single crystal magnesium: an interatomic potential and non-equilibrium molecular dynamics simulations [J].

Jian, Zhiyong ;

Chen, Yangchun ;

Xiao, Shifang ;

Wang, Liang ;

Li, Xiaofan ;

Wang, Kun ;

Deng, Huiqiu ;

Hu, Wangyu .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2022, 34 (11)

[37] Langmuir films of nitro substituted N-benzylidene hexadecylamine Schiff bases at air/water interface-Phase transitions and molecular dynamics simulation [J].

Lakshmanan, Muthuselvi ;

Raman, S. Sundar ;

Dhathathreyan, A. .

APPLIED SURFACE SCIENCE, 2008, 255 (05) :3381-3387

[38] PROTON NMR-STUDY OF MOLECULAR-DYNAMICS AND PHASE-TRANSITIONS IN AMMONIUM HEXABROMO SELENATE [(NH4)(2)SEBR6] [J].

MURTHY, BVS ;

RAMESH, KP ;

RAMAKRISHNA, J .

PHASE TRANSITIONS, 1994, 46 (04) :229-237

[39] Crystal structures and phase transitions in two new hybrid crystals: (Me 3 NCH 2 CH 2 X) 4 [Ni(NCS) 6 ] (X = Cl and Br) [J].

Liu, De-Xuan ;

Yu, Zhi-Hong ;

Chen, Xiao-Xian ;

Zhang, Wei-Xiong ;

Chen, Xiao-Ming .

CHINESE CHEMICAL LETTERS, 2023, 34 (03)

[40] Thermal stability, cation dynamics, and ferroelastic domain walls in the α→β→γ phase transitions of perovskite (C2H5NH3)2MnCl4 crystals [J].

Lim, Ae Ran ;

Kim, Sun Ha .

SOLID STATE SCIENCES, 2020, 107

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