The new insight into the lithium migration mechanism of LiFePO4 by atomic simulation method

Ionics ◽  
2021 ◽  
Author(s):  
Keshu Dai ◽  
Fanpei Gu ◽  
Qinyun Wang ◽  
Miao Shui
2019 ◽  
Vol 804 ◽  
pp. 7-10
Author(s):  
Guo Bin Zheng ◽  
Hideaki Sano ◽  
Osamu Nakagoe ◽  
Shuji Tanabe

The purpose of incorporating CNTs into ceramic materials is to enhance the toughness of ceramic materials, in which the interface plays a key role. Due to the nanoscale of nanocomposites, however, it is not easy to acquire a direct knowledge of the interface behavior. In this research, we simulated the dynamics of CNT/SiC and branched CNT/SiC under uniaxial tensile stress using molecular dynamics method (LAMMPS). The simulation method using molecular dynamics provide an insight into designing an effectively toughened ceramic nanocomposite materials.


2011 ◽  
Vol 474-476 ◽  
pp. 943-948
Author(s):  
Shao Gui Wu ◽  
Hong Xia Guo

A dissipative particle dynamics simulation method is used to get insight into molecular-level details of vesicle fusion in this study. For simplicity, the simulation system contains water and amphiphiles. The fusion mechanism is investigated in detail. It is found that the whole fusion process is in well agreement with the “stalk-pore” hypothesis. The dynamics of vesicle fusion is analyzed by monitoring the time evolutions of morphologies.


Materials ◽  
2021 ◽  
Vol 14 (19) ◽  
pp. 5774
Author(s):  
Puja Adhikari ◽  
Rudolf Podgornik ◽  
Bahaa Jawad ◽  
Wai-Yim Ching

The dielectric spectra of complex biomolecules reflect the molecular heterogeneity of the proteins and are particularly important for the calculations of electrostatic (Coulomb) and electrodynamic (van der Waals) interactions in protein physics. The dielectric response of the proteins can be decomposed into different components depending on the size, structure, composition, locality, and environment of the protein in general. We present a new robust simulation method anchored in rigorous ab initio quantum mechanical calculations of explicit atomistic models, without any indeterminate parameters to compute and gain insight into the dielectric spectra of small proteins under different conditions. We implement this methodology to a polypeptide RGD-4C (1FUV) in different environments, and the SD1 domain in the spike protein of SARS-COV-2. Two peaks at 5.2–5.7 eV and 14.4–15.2 eV in the dielectric absorption spectra are observed for 1FUV and SD1 in vacuum as well as in their solvated and salted models.


2022 ◽  
Vol 355 ◽  
pp. 01009
Author(s):  
Hongxin Deng ◽  
Yanlu Huang ◽  
Yongqiang Yang ◽  
Shibiao Wu ◽  
Zhiyi Chen

Droplets impacting and penetration into porous media is commonly seen in natural and engineering processes, in which the kinetics and capillary effect are of great importance to the lateral spreading and vertical penetration. In this study, a three-dimensional numerical simulation method was proposed to study the micro-meter droplet impact and penetration into the porous media. It is found that both the lateral spread and vertical penetration occur on the millisecond timescale and larger velocity will enhance the lateral spreading but have little influence on the penetration time and depth. The direct numerical method proposed in this study can be applied to predict the actual spreading and penetration status in the droplet-powder system and further insight into the droplet-powder interaction.


2015 ◽  
Vol 4 ◽  
pp. 57-68 ◽  
Author(s):  
A.B. Lidiard

This article reviews the subject of the Soret effect and Thermodiffusion in solids more generally. In doing so it draws upon computer simulations made with a method (the Grout-Gillan method) derived from the Green-Kubo approach to transport coefficients in solids. The insights into the make-up of heats of transport parameters, Q*, so obtained are described and used to provide additional insight into measured heats of transport in situations where no reliable theories or simulations exist. These insights also point to the relations between heats of transport on the one hand and phonon thermal conductivity and focussed collision sequences on the other. These relations point to circumstances where the heat of transport may be small (e.g. low coordination in the lattice) or can be estimated from heats of activation for atom movements. In other cases the Grout-Gillan simulation method may offer the most reliable approach. These new insights are expected to be useful in materials modelling.


2016 ◽  
Vol 13 (2) ◽  
pp. 157-174 ◽  
Author(s):  
Vladimir Mladenovic ◽  
Danijela Milosevic

In this paper, a new approach in solving and analysing the performances of the digital telecommunication non-coherent FSK/ASK system in the presence of noise is derived, by using a computer algebra system. So far, most previous solutions cannot be obtained in closed form, which can be a problem for detailed analysis of complex communication systems. In this case, there is no insight into the influence of certain parameters on the performance of the system. The analysis, modelling and design can be time-consuming. One of the main reasons is that these solutions are obtained by utilising traditional numerical tools in the shape of closed-form expressions. Our results were obtained in closed-form solutions. They are resolved by the introduction of an iteration-based simulation method. The Wolfram language is used for describing applied symbolic tools, and SchematicSolver application package has been used for designing. In a new way, the probability density function and the impact of the newly introduced parameter of iteration are performed when errors are calculated. Analyses of the new method are applied to several scenarios: without fading, in the presence of Rayleigh fading, Rician fading, and in cases when the signals are correlated and uncorrelated.


2021 ◽  
Vol 31.2 (149) ◽  
pp. 108-114

The single polarization vortex structure in nanowire can be used to store binary data in Non-Volatile Ferroelectric Random Access Memories (NVFRAM or FRAM). However, at the nanoscale, mechanical strains or geometry defects (cracks) can affect the polarization vortex and they are one of the reasons to reduce the service life as well as the reliability of the device. In this study, the atomic simulation method using the interactive potential function based on the core-shell model is selected to investigate the effects of strain, cracks and domain wall deviations (DW) on the single polarization vortex in PbTiO3 (PTO) nanowires. The results obtained showed that the polarization vortex can appear or disappear depending on the position and size of the crack. Deviations in the DW position make the polarization vortex change the size and shape. Besides, the magnitude of the vortex investigated increases under tension strain and decreases under compression strain. Especially, in large compression strain (10%), the vortex can be disappeared.


Author(s):  
Zeljka Car

The chapter provides the insight into software maintenance process, its features, actors, activities and results, with the emphasis on the importance and complexity of systems maintenance. The issues related to maintenance modeling, maintenance process evaluation and improvement are addressed. The chapter proposes a method for system maintenance modeling and analysis. Software maintenance process is modeled in terms of queuing network with applied simulation. Method implementation is described by a case study of telecommunication maintenance with the field process data. The case study and the related maintenance activities with data are described in detail. The results of the method application show how the process bottlenecks are formally identified and how new proposals for the improved process design should be analyzed. The chapter emphasizes the importance of a well-defined and balanced process indispensable for efficient maintenance of the large telecommunication software.


Sign in / Sign up

Export Citation Format

Share Document