Molecular dynamics study of alloying process of Cu–Au nanoparticles with different heating rates

2021 ◽  
Vol 35 (04) ◽  
pp. 2150060
Author(s):  
Haochen Zuo ◽  
Shouqi Cao ◽  
Qingzhao Yin
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Au Nanoparticles ◽  
Gyration Radius ◽  
Cu Nanoparticles ◽  
Apparent Effect ◽  
Heating Rates ◽  
Shrinkage Ratio ◽  
Three Stages ◽  
Lower Heating

In this paper, molecular dynamics (MD) simulation is utilized for the investigation of impact of heating rates on Au and Cu nanoparticles alloying process. Aggregation of contacted nanoparticles experiences three stages due to the contacting, while the alloying process can be distinguished into five regimes because of the contacting and melting. Different heating rates result in different contact temperatures. The decrease of the potential energy can be observed when the temperature reaches the melting temperature. When the temperature reaches the melting point, shrinkage ratio and relative gyration radius have drastic changes during the alloying process. It is shown that heating rates have an apparent effect on the shrinkage ratio and the relative gyration radius during the fusing process, and the shrinkage ratio and the relative gyration radius of Au and Cu alloying systems with lower heating rates have relative larger increasing ratio and decreasing ratio, respectively.

Coalescence of Cu contacted nanoparticles with different heating rates: A molecular dynamics study

2016 ◽  
Vol 30 (30) ◽  
pp. 1650212 ◽  
Author(s):  
Qibin Li ◽  
Tao Fu ◽  
Tiefeng Peng ◽  
Xianghe Peng ◽  
Chao Liu ◽  
...  
Keyword(s):  
Heating Rate ◽  
Gyration Radius ◽  
Cu Nanoparticles ◽  
Heating Rates ◽  
Shrinkage Ratio ◽  
Initial Stage ◽  
Fundamental Understanding ◽  
Lower Heating Rate ◽  
And Diffusion ◽  
Lower Heating

The coalescence, the initial stage of sintering, of two contacted Cu nanoparticles is investigated under different heating rates of 700, 350 and 233 K/ns. The nanoparticles coalesced rapidly at the initial stage when the temperature of the system is low. Then, the nanoparticles collided softly in an equilibrium period. After the system was increased to a high temperature, the shrinkage ratio, gyration radius and atoms’ diffusion started to change dramatically. The lower heating rate can result in smaller shrinkage ratio, larger gyration radius and diffusion of atoms. However, the growth of sintering neck is hardly influenced by the heating rate. The results provide a theoretical guidance for the fundamental understanding and potential application regarding nanoparticle sintering.

Molecular dynamics simulations of the alloying process of Cu/Au nanoparticles with different sizes

2020 ◽  
pp. 2150005
Author(s):  
Shouqi Cao ◽  
Haochen Zuo ◽  
He Xin ◽  
Lixin Zhou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Temperature ◽  
Industrial Production ◽  
Au Nanoparticles ◽  
Coalescence Process ◽  
Three Stages ◽  
Dynamics Simulations ◽  
Outer Area ◽  
Sintering Neck

The coalescence of particles extensively exists in the industrial production and nature, which is of great research significance. This paper examined the alloying process of Cu/Au nanoparticles with different sizes by molecular dynamics (MDs) simulations. The coalescence process presents three stages which can be divided by the contact and fusion. The alloying processes of Cu/Au nanoparticles with different sizes had contacted with each other before the heating at 300 K. The Au atoms diffused through the outer area of the sintering neck before the nanoparticles were fused into one particle. The coalescence had become severe after the systems reached the melting temperature. The different systems showed different sintering rate.

Molecular dynamics simulation of aggregation of monocrystal and polycrystal copper nanoparticles

2019 ◽  
Vol 33 (16) ◽  
pp. 1950168
Author(s):  
Linxing Zhang ◽  
Guang Hong ◽  
Shouyin Cai
Keyword(s):  
Molecular Dynamics ◽  
Lattice Structure ◽  
Displacement Vector ◽  
Mean Square Displacement ◽  
Dynamics Simulation ◽  
Gyration Radius ◽  
Mean Square ◽  
Shrinkage Ratio ◽  
Lower Temperature ◽  
Dynamics Simulations

Molecular dynamics simulations were employed to investigate the aggregation of monocrystal and polycrystal nanoparticles. The lattice structure, displacement vector, potential energy, shrinkage ratio, relative gyration radius and mean square displacement of the two systems are compared. The results indicate that the aggregation of polycrystal nanoparticles is more drastic than that of monocrystal nanoparticles. Besides, the polycrystal nanoparticles are found contacted and melted at lower-temperature than that of monocrystal nanoparticles. The reason for all these phenomena is that there is additional surface energy in the grain boundary of polycrystal nanoparticles.

Investigation of alloying process of Cu and Au nanoparticles based on molecular dynamics simulation

2020 ◽  
Vol 34 (26) ◽  
pp. 2050239
Author(s):  
Haochen Zuo ◽  
Shouqi Cao ◽  
Qingzhao Yin ◽  
Junjun Huang
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Melting Temperature ◽  
Au Nanoparticles ◽  
Lattice Structure ◽  
Modern Science ◽  
Dynamics Simulation ◽  
Gyration Radius ◽  
Face Centered Cubic ◽  
Different Diameters

Nanotechnology plays an important role in the development of modern science and technology. In this paper, the alloying process of Cu and Au nanoparticles with different diameters (Cu(100 Å) and Au(70 Å), Au(100 Å) and Cu(70 Å), Au(100 Å) and Cu(50 Å) Cu(100 Å) and Au(50 Å)) was investigated by molecular dynamics (MD) simulation. Cu and Au nanoparticles contact each other at 300 K. The melting temperature of the Cu and Au system is about 1160 K in which the nanoparticles of the studied systems fuse rapidly. At the same time, the lattice structure of nanoparticles is also changed from face-centered cubic (FCC) to amorphous. Furthermore, shrinkage ratio and gyration radius as well as potential energy changed dramatically when the temperature reached 1160 K. The potential energy shows that more energy is needed for Cu(100 Å)/Au(70 Å) system to reach the melting temperature. Besides, the change of relative gyration radius is related to the radius of nanoparticles.

The coalescence of Cu nanoparticles with different interfacial lattice structures: A molecular dynamics study

2020 ◽  
pp. 2150149
Author(s):  
Jinchen Cao ◽  
Leilei Li ◽  
Cheng Zhang
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
3D Printing ◽  
Dynamic Simulation ◽  
Sintering Temperature ◽  
Lattice Structure ◽  
Lattice Structures ◽  
Cu Nanoparticles ◽  
Heating Rates ◽  
The World

With the popularization of 3D printing technology, micro/nanoparticles sintering technology has drawn lots of attentions all over the world. Here, molecular dynamic simulation is employed to discuss the effects of different interfacial lattice structures, different diameter of nanoparticles, and different heating rates on the coalescence of metallic Cu nanoparticles. The results showed that the diameter of nanoparticles determine the melting point of the system. Besides, the interfacial lattice structure, diameter of nanoparticles, and heating rate have an influence on the initial sintering temperature. This is because the melting point is the inherent property of material which relies on the mass of substance. However, the initial sintering temperature is sensitive to many factors, including the temperature, interfacial, and intermolecular interactions.

Molecular dynamics simulation of sintering of Cu and Au nanoparticles

2020 ◽  
Vol 34 (07) ◽  
pp. 2050049 ◽  
Author(s):  
Zhuangjun Wu ◽  
Maoxiang Li ◽  
Sen Tian ◽  
Linxing Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Contact Area ◽  
Au Nanoparticles ◽  
The Other ◽  
Dynamics Simulation ◽  
Cu Nanoparticles ◽  
Particle Coalescence ◽  
Pure Cu ◽  
Outer Area

Particle coalescence has wide applications in nature and industry. In this study, molecular dynamics (MDs) simulations were employed to examine the sintering of Cu and Au nanoparticles, as well as two other systems, namely, Cu nanoparticles and Au nanoparticles. The results suggested that, the Au atoms diffused through the outer area of the sintering neck before the nanoparticles were fused into one sphere. The possible reason was that the Au atoms resembled fluid, which could be ascribed to the local thermal energy at the contact area. Typically, the change in energy per atom from 300 K to the contact temperature denoted that less energy was required for the atoms in the pure Cu system to contact with each other than those in the other two systems.

Study on the Stress Relaxation of Polychloroprene Rubber by Molecular Dynamics Simulation at Different Temperature

2012 ◽  
Vol 532-533 ◽  
pp. 311-315 ◽  
Author(s):  
Yue Kai Gao ◽  
Xue Jia Ding ◽  
Tao Hu ◽  
Yi Li ◽  
Si Zhu Wu
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Stress Relaxation ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Gyration Radius ◽  
Radius Of Gyration ◽  
Mean Square ◽  
Relaxation Experiment ◽  
Different Temperatures

In this study, molecular dynamics (MD) simulation has been employed to investigate the distribution function of gyration radius under different temperatures. The structure of chloroprene rubber (CR) was constructed and the circles of energy minimization were applied. The fitting functions of normal stress with time under different pressures were obtained. Compression stress relaxation experiment of different temperatures was also conducted. Comparing with the coefficient of stress relaxation from the experiment, it was found that the theoretical stress relaxation results were similar to the experimental data. The results indicated that the mean-square radius of gyration decreased with reduction of temperature, which corresponded to the typical viscoelasticity stress relaxation behaviors of polymers. It is confirmed that the variation of mean-square radius can be used to quantitatively describe the stress relaxation of rubber system and a good agreement between the theoretical curves with the experimental data can be obtained from MD simulation.

Design of potential IKK-β inhibitors using molecular docking and molecular dynamics techniques for their anti-cancer potential

2020 ◽  
Vol 16 ◽  
Author(s):  
Salam Pradeep Singh ◽  
Iftikar Hussain ◽  
Bolin Kumar Konwar ◽  
Ramesh Chandra Deka ◽  
Chingakham Brajakishor Singh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Md Simulation ◽  
Inflammatory Diseases ◽  
Binding Free Energy ◽  
Anti Cancer ◽  
Dietary Phytochemicals ◽  
Toxicity Analysis ◽  
The Stability ◽  
Stable Trajectory

Aim and Objective: To evaluate a set of seventy phytochemicals for their potential ability to bind the inhibitor of nuclear factor kappaB kinase beta (IKK-β) which is a prime target for cancer and inflammatory diseases. Materials and Methods: Seventy phytochemicals were screened against IKK-β enzyme using DFT-based molecular docking technique and the top docking hits were carried forward for molecular dynamics (MD) simulation protocols. The adme-toxicity analysis was also carried out for the top docking hits. Results: Sesamin, matairesinol and resveratrol were found to be the top docking hits with a total score of -413 kJ/mol, -398.11 kJ/mol and 266.73 kJ/mol respectively. Glu100 and Gly102 were found to be the most common interacting residues. The result from MD simulation observed a stable trajectory with a binding free energy of -107.62 kJ/mol for matairesinol, -120.37 kJ/mol for sesamin and -40.56 kJ/mol for resveratrol. The DFT calculation revealed the stability of the compounds. The ADME-Toxicity prediction observed that these compounds fall within the permissible area of Boiled-Egg and it does not violate any rule for pharmacological criteria, drug-likeness etc. Conclusion: The study interprets that dietary phytochemicals are potent inhibitors of IKK-β enzyme with favourable binding affinity and less toxic effects. In fact, there is a gradual rise in the use of plant-derived molecules because of its lesser side effects compared to chemotherapy. The study has also provided an insight by which the phytochemicals inhibited the IKK-β enzyme. The investigation would also provide in understanding the inhibitory mode of certain dietary phytochemicals in treating cancer.

scholarly journals Molecular dynamics simulation of sI methane hydrate under compression and tension

2020 ◽  
Vol 18 (1) ◽  
pp. 69-76
Author(s):  
Qiang Wang ◽  
Qizhong Tang ◽  
Sen Tian
Keyword(s):  
Molecular Dynamics ◽  
Methane Hydrate ◽  
Fracture Process ◽  
Md Simulation ◽  
Maximum Stress ◽  
Dynamics Simulation ◽  
Tensile Fracture ◽  
Maximum Compressive Stress ◽  
Motion State ◽  
Stress States

AbstractMolecular dynamics (MD) analysis of methane hydrate is important for the application of methane hydrate technology. This study investigated the microstructure changes of sI methane hydrate and the laws of stress–strain evolution under the condition of compression and tension by using MD simulation. This study further explored the mechanical property and stability of sI methane hydrate under different stress states. Results showed that tensile and compressive failures produced an obvious size effect under a certain condition. At low temperature and high pressure, most of the clathrate hydrate maintained a stable structure in the tensile fracture process, during which only a small amount of unstable methane broke the structure, thereby, presenting a free-motion state. The methane hydrate cracked when the system reached the maximum stress in the loading process, in which the maximum compressive stress is larger than the tensile stress under the same experimental condition. This study provides a basis for understanding the microscopic stress characteristics of methane hydrate.

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