Distribution function radial

Part 2 of ebook "Construction of global lyapunov functions using radial basis functions" provides readers with contents including: radial basis functions; construction of lyapunov functions; global determination of the basin of attraction; application of the method examples; distributions and fourier transformation;...

108p mothoiphong 28-06-2024 1 1   Download

In this work, the dynamic properties of MgSiO3 liquid are investigated by mean of molecular dynamics (MD) simulation. Our model showed that the total radial distribution function is a good agreement with the experimental and other simulation data.

7p viberkshire 09-08-2023 8 5   Download

Quantitative structure–activity relationship (QSAR) analysis of 28 quinoline-arylamidine (CQArA) hybrids against two leukemia cells, K562 and Raji, was performed. Multiple linear regression (MLR) models were obtained by genetic algorithm. The best models involved the following descriptors: radial distribution function (RDF) descriptors, GETAWAY (GEometry, Topology, and Atom-Weights AssemblY) descriptor, bond information content index, and dipole moment. The best MLR models for K562 and Raji cells demonstrated satisfactory stability in internal and external validation.

16p tudichquannguyet 29-11-2021 7 1   Download

Oganov potentials and period boundary condition to perform molecular dynamics simulation of amorphous and liquid Mg2SiO4 systems under pressures 0 GPa and 40 GPa. We clarify structure of amorphous Mg2SiO4 at 0 and 40 GPa and compared with the one of Mg2SiO4 at liquid state. Especially, the origin of sub-peaks in radial distribution function of O-O, Si-Si and Mg-Mg pairs is explained clearly. The change of radial distribution functions, coordination number and the number of all types of bonds including the corner-, edge- and face-sharing bonds is also discussed in detail in this paper.

9p nguaconbaynhay11 07-04-2021 11 1   Download

The results show that the Ge-Ge, Ge-O bond distance increase but O-O bond distance decreases when increasing the pressure. We find that the peak splitting of Ge-Ge at high pressure corresponds with the Ge-O-Ge and O-Ge-O bond angles. We also find that O-Ge-O bond angle decreases, and Ge-OGe bond angle increases with pressure. The core-sharing-bond is major at ambient pressure, but fractions of edge and face-sharing-bonds increase with pressure.

11p nguaconbaynhay11 07-04-2021 11 2   Download

The microstructure in Mg2SiO4 glass under high compression is studied by molecular dynamic method. This work revealed the correlation between pair radial distribution functions (PRDF) of Si-Si pair and bond angle distribution (BAD) of Si-O-Si and focus on clarifying the split peak of Si-Si PRDF. Moreover, visualizing the bonds of Si-Si at different pressures show changing of Si-Si bonds with pressure. In particularly, as increasing pressure, it forms corner-sharing, edge-sharing and face-sharing bond between SiOx coordination units results in the first peak splitting of c.

11p trinhthamhodang9 10-12-2020 17 0   Download

Determination of the melting point of fuel is essential for designing and operating nuclear reactors. We investigate the melting point of uranium dioxide by molecular dynamics simulation based on the change of the displacement of oxygen atoms, the radial distribution function, the density and the network structure of UO2 fuel.

5p tamynhan9 02-12-2020 8 1   Download

This paper presents the influence of temperature on microstructure and phase transition when heating 3000 nano-iron and bulk-iron particles at a temperature of 300 K, 500 K, 700 K, 900 K, 1100 K, 1300 K, 1500 K, 1700 K, 1900 K and 2100 K using the molecular dynamics (MD) simulation method.

7p tamynhan8 04-11-2020 17 1   Download

In this work, we use molecular dynamic (MD) simulation to study the structure transition and crystallization of amorphous silica (SiO2) under compression. The structural evolution of amorphous SiO2 is explained through radial distribution function, coordination number distribution, bond angle distribution and visualization.

10p tamynhan6 14-09-2020 10 2   Download

Different models contained graphene layer are studied via molecular dynamics simulation. Models are heated up from 50K to 8000K via Tersoff and Lennard-Jones potentials to have an entire picture about the evolution of graphene layer in the models upon heating. Various thermodynamic quantities, structural characteristics, and the occurrence of liquidlike atoms are studied, such as, the total energy per atom, the heat capacity per atom, the radial distribution functions, and the appearance of liquid atoms upon heating. The phase transition exhibits the first order.

12p nguyenxuankha_bevandan 14-08-2020 19 1   Download

Molecular dynamic simulation is employed to study the structural properties and diffusion mechanism in sodium silicate (Na2O.4SiO4). Structural characteristics are clarified through the pair radial distribution function, distribution of SiOx coordination units, network structure.

7p vitheseus2711 24-10-2019 22 0   Download

After a brief introduction to the Poisson – Boltzmann equation acquired for the onecomponent-plasmas (OCP), we carry out a careful treatment of the numerical data concerning the radial distribution function given by the Monte Carlo and the Hyper Netted Chain simulations for this kind of plasmas; especially, the weakly correlated ones.

12p gaunguyen6789 19-10-2019 7 1   Download

Structural properties of Na2O-9SiO2 liquid under compression are studied by computer simulation. The local structure characteristics as well as topology of SiOx are investigated via pair radial distribution function, coordination number, Si-O bond distance and O-Si-O bond angle distribution.

8p viedison2711 03-09-2019 10 0   Download

The models consisting of 19998 atoms were constructed under a wide range of pressure (0-20 GPa) and at 3500K temperature. Structural characteristics were clarified through the pair radial distribution function (PRDF), the distribution of SiOx coordination units and network structure. The result shows that these liquids consist of identical units SiO4, SiO5 and SiO6 and have common partial O―Si―O angle distribution. Furthermore, the major change in the diffusion mechanism under pressure is also considered and discussed.

9p cathydoll4 21-02-2019 29 0   Download

The new second peak of the O-O PRDF at the high pressure originates from oxygen atoms of the edge-sharing bonds. Thus, there is rearrangement of O atoms. O atoms have tendency to more order arrangement that leads to form some oxygen hcp and fcc structure in the model at high pressure.

7p cathydoll4 21-02-2019 24 0   Download

The temperature is increased from 50 K to 5500 K in order to observe the change of the structure during heating process. Various thermodynamic quantities related to the change of structure are calculated such as the radial distribution functions the Lindemann criterion, the occurrence/growth of liquidlike atoms, the formation of clusters, and the ring statistics. The melting point is defined. The phase transition from solid to liquid states exhibits first order behavior.

10p thuyliebe 08-10-2018 20 1   Download

In this paper the structural and dynamical characteristics in alumina- silicate Al2O3– 2SiO2 (AS2) liquid are investigated by molecular simulation method. Structural properties are clarified through the pair radial distribution function, distribution of TOn (T= Si, Al) coordination units and distribution of partial bond angle in TOn. Furthermore the change in diffusion mechanism between low and high pressure is revealed by transition of the structural units TOx → TOx±1. At the lowpressure, liquid AS2 exhibits the dynamics heterogeneity (DH).

8p truongtien_09 08-04-2018 27 0   Download

Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: Field Emission and Radial Distribution Function Studies of Fractal-like Amorphous Carbon Nanotips

6p sting09 21-02-2012 45 4   Download

COMPUTATIONAL CONSIDERATIONS A allow b B c C d dhole drod D e E fom f(x) F FI Fs Range number Spring wire strength constant, cross-sectional area, Jacobian matrix Diametral allowance Range number Bushing diameter Distance to outer fiber, radial clearance Spring index Did Wire diameter Hole diameter Rod diameter Helix diameter, journal diameter Eccentricity Young's modulus Figure of merit Function Spring force, cumulative distribution function, function Spring working load Spring load at closure (soliding)...

31p thachsaudoi 22-12-2009 83 11   Download