scholarly journals Molecular dynamics study of tridymite

IUCrJ ◽  
2018 ◽  
Vol 5 (3) ◽  
pp. 325-334 ◽  
Author(s):  
Akira Takada ◽  
Kathryn J. Glaser ◽  
Robert G. Bell ◽  
C. Richard A. Catlow
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Low Temperature ◽  
Structural Changes ◽  
Hexagonal Structure ◽  
Dynamics Simulation ◽  
Orthorhombic Structure ◽  
Polymorphic Transitions ◽  
Slowing Down ◽  
Characteristic Modes

Structural changes in tridymite have been investigated by molecular dynamics simulation. Two thermal processes were carried out, one cooling from the high-temperature hexagonal structure of tridymite (HP-tridymite) and the other heating from the low-temperature monoclinic structure of tridymite (MX1-tridymite). The former process showed that HP, LHP (low-temperature hexagonal structure), OC (orthorhombic structure withC2221symmetry) and OP (orthorhombic structure withP212121symmetry)-like structures appeared in sequence. In contrast, the latter process showed that MX1, OP, OC, LHP and HP-like structures appeared in sequence. Detailed analysis of the calculated structures showed that the configuration underwent stepwise changes associated with several characteristic modes. First, the structure of HP-tridymite determined from diffraction experiments was identified as a time-averaged structure in a similar manner to β-cristobalite, thus indicating the important role of floppy modes of oxygen atoms at high temperature – one of the common features observed in silica crystals and glass. Secondly, the main structural changes were ascribed to a combination of distortion of the six-membered rings in the layers and misalignment between layers. We suggest that the slowing down of floppy oxygen movement invokes the multistage emergence of structures with lower symmetry on cooling. This study therefore not only reproduces the sequence of the main polymorphic transitions in tridymite, except for the appearance of the monoclinic phase, but also explains the microscopic dynamic structural changes in detail.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

scholarly journals Molecular Dynamics Simulation on the Interaction between Palygorskite Coating and Linear Chain Alkane Base Lubricant

Coatings ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 286
Author(s):  
Jin Zhang ◽  
Lv Yang ◽  
Yue Wang ◽  
Huaichao Wu ◽  
Jiabin Cai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Structural Changes ◽  
Molecular Diffusion ◽  
Linear Chain ◽  
Interfacial Interaction ◽  
Dynamics Simulation ◽  
Electrostatic Energy ◽  
Experimental Development ◽  
Practical Applications ◽  
Self Diffusion

Molecular dynamics (MD) simulations were conducted to investigate the interactions between a palygorskite coating and linear chain alkanes (dodecane C12, tetradecane C14, hexadecane C16, and octadecane C18), representing base oils in this study. The simulation models were built by placing the alkane molecules on the surface of the palygorskite coating. These systems were annealed and geometrically optimized to obtain the corresponding stable configurations, followed by the analysis of the structural changes occurring during the MD process. The interfacial interaction energies, mean square displacements, and self-diffusion coefficients of the systems were evaluated to characterize the interactions between base lubricant molecules and palygorskite coating. It was found that the alkanes exhibited self-arrangement ability after equilibrium. The interfacial interaction was attractive, and the electrostatic energy was the main component of the binding energy. The chain length of the linear alkanes had a significant impact on the intensity of the interfacial interactions and the molecular diffusion behavior. Moreover, the C12 molecule exhibited higher self-diffusion coefficient values than C14, C16 and C18. Therefore, it could be the best candidate to form an orderliness and stable lubricant film on the surface of the palygorskite coating. The present work provides new insight into the optimization of the structure and composition of coatings and lubricants, which will guide the experimental development of these systems for practical applications.

Study on Bonding Properties of Copper and Aluminum in Nano Scale Using Molecular Dynamics Simulation

2012 ◽  
Vol 152-154 ◽  
pp. 183-187 ◽  
Author(s):  
Quang Cherng Hsu ◽  
Yen Yu Cheng ◽  
Bao Hsin Liu
Keyword(s):  
High Temperature ◽  
Low Temperature ◽  
Bonding Strength ◽  
High Speed ◽  
Tensile Force ◽  
Pure Aluminum ◽  
Pure Copper ◽  
Dynamics Simulation ◽  
Low Speed ◽  
Speed Condition

According to MD simulation results, pressing depth between two bonding materials will affect bonding strength. Alloy material (Al0.9Cu0.1) had void defect phenomenon in low bonding speed condition because the increasing chance of atom migration which will result in low bonding strength. High tensile speed causes material fracture phenomena happen earlier than low speed. Material stress in low speed is smaller than in high speed. Fracture morphology of material is different in different tensile speed. In low speed condition, material can be stretched thinner than in high speed condition. Material in high temperature has greater kinetic energy than low temperature; therefore, material in high temperature has better formability and behaves larger tensile strain than low temperature. For pure aluminum, when temperature raises to 900K which is close to melting point (933K), its crystal structure is no longer belongs to F.C.C. structure, so bonding strength is weaker than low temperature. Large size material has larger contact area than small size material; therefore, the tensile force and tensile strength of the former are larger than the latter. The order of bonding strength for these three materials is: binary alloy > pure copper > pure aluminum.

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