Molecular Dynamic Simulation of Zigzag Silicon Carbide Nanoribbon

2021 ◽  
Vol 32 ◽  
Author(s):  
Hang Thi Thuy Nguyen
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Silicon Carbide ◽  
Md Simulation ◽  
Structural Evolution ◽  
Order Type ◽  
Distribution Functions ◽  
Heating Process ◽  
Initial Model ◽  
First Order

The heating process of zigzag silicon carbide nanoribbon (SiCNR) is studied via molecular dynamics (MD) simulation. The initial model contained 10000 atoms is heating from 50K to 6000K to study the structural evolution of zigzag SiCNR. The melting point is defined at 4010K, the phase transition from solid to liquid exhibits the first-order type. The mechanism of structural evolution upon heating is studied based on the radiral distribution functions, coordination number, ring distributions, and angle distributions.

Molecular dynamics study of the hydrophobic 6,6-ionene oligocation in aqueous solution with sodium halides

2010 ◽  
Vol 82 (10) ◽  
pp. 1943-1955 ◽  
Author(s):  
Maksym Druchok ◽  
Vojko Vlachy
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Distribution Functions ◽  
Low Molecular Weight ◽  
Specific Effects ◽  
Sodium Cations ◽  
Counter Ions ◽  
Sodium Halides ◽  
Explicit Water ◽  
Pair Distribution Functions

An explicit water molecular dynamics (MD) simulation is presented of a solution modeling aliphatic 6,6-ionene oligocations mixed with low-molecular-weight electrolytes. In all cases, the co-ions were sodium cations and the counterions were fluoride, chloride, bromide, or iodide anions. The simple point charge/extended (SPC/E) model was used to describe water. The results of the simulation at T = 278 K (the data for 298 K were obtained earlier) and T = 318 K are presented in the form of pair distributions between various atoms and/or between ions in the system. We were interested in how temperature variation modifies the ion-specific effects, revealed by the various pair distribution functions (PDFs). The results were compared with previous calculations for the less hydrophobic 3,3-ionene solutions. Simulations of 6,6-ionene solutions containing mixtures of fluoride and iodide counter-ions at T = 298 K were also presented.

COMPARISON BETWEEN MOLECULAR DYNAMICS AND MONTE CARLO DESCRIPTIONS OF SOLID–LIQUID PHASE-TRANSITION OF LENNARD–JONES FLUIDS

2010 ◽  
Vol 21 (03) ◽  
pp. 349-363 ◽  
Author(s):  
A. S. MARTINS ◽  
C. X. S. SEIXAS ◽  
L. B. dos SANTOS ◽  
P. R. RIOS
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Monte Carlo ◽  
Liquid Phase ◽  
Structural Evolution ◽  
Liquid Phase Transition ◽  
Monte Carlo Techniques ◽  
Lennard Jones ◽  
Liquid Transition ◽  
Solid Liquid

Molecular dynamics and Monte Carlo techniques are employed for the study of Lennard–Jones fluids near the solid–liquid transition region. Systematic comparisons between the predictions of both techniques are discussed, with particular emphasis on the structural evolution and location of the transition (melting) temperature Tm.

scholarly journals Evolution of Boron Nitride Structure upon Heating

2017 ◽  
Vol 27 (4) ◽  
pp. 301
Author(s):  
Nguyen Thi Thuy Hang
Keyword(s):  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Heating Process ◽  
Thermodynamic Quantities ◽  
First Order ◽  
Evolution Of Structure ◽  
Lindemann Criterion ◽  
Liquid States

The evolution of structure upon heating of hexagonal boron nitride nanoribbon (h-BNNR) model is studied via molecular dynamics simulation. The temperature is increased from 50K to 5500K 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 radial distribution functions, Lindemann criterion, the occurrence/growth of liquidlike atoms, the formation of clusters, and ring statistics. The melting point is defined. The phase transition from solid to liquid states exhibits first order behavior.

Molecular dynamics simulation of interhalogen compounds. 1. Liquid chlorine trifluoride (ClF3): structure and thermodynamics

1992 ◽  
Vol 70 (1) ◽  
pp. 34-38 ◽  
Author(s):  
Ramesh K. Wadi ◽  
Vivek Saxena
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Md Simulation ◽  
Pair Potential ◽  
Liquid Structure ◽  
Spectroscopic Studies ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Laser Raman

The results of a molecular dynamics (MD) simulation study of liquid chlorine trifluoride (ClF3) at 217, 260, and 287 K are reported. The cubic simulation cell consists of 108 ClF3 molecules assumed to be interacting via site–site Lennard–Jones 12–6 pair potential. The parameters for F–F and Cl–Cl interaction are the same as used for the simulation of F2, and Cl2, respectively, and those for the Cl–F cross interaction are calculated using Lorentz–Berthelot rules. These results are then used to calculate various radial distribution functions characteristic of the liquid structure. Thermodynamic properties, namely, configurational energy, constant volume specific heat, and internal pressure are also reported. The time-dependent properties, mean square force and torque, self diffusion coefficient, and the quantum corrections to the free energy, were also obtained. The dimer configuration drawn based on the observed contact distances was found to be in good agreement with the results of matrix isolation infrared and laser Raman spectroscopic studies. Keywords: MD simulation, interhalogens, liquid structure, thermodynamic properties.

Computer Simulation Model for First-Order Phase Transition Fluctuation Stage

2010 ◽  
Vol 297-301 ◽  
pp. 502-507 ◽  
Author(s):  
Anna Bondareva ◽  
Tatiana Levchenko ◽  
Galina I. Zmievskaya
Keyword(s):  
Phase Transition ◽  
Order Phase Transition ◽  
Ion Irradiation ◽  
Distribution Functions ◽  
Computer Simulation Model ◽  
First Order ◽  
Wiener Processes ◽  
First Order Phase Transition ◽  
First Order Phase ◽  
Lattice Locations

Ion irradiation of surfaces leads to blistering (vacancy-gaseous bubbles formation into crystal lattice) and/or nano-scale islands of thin cover formation. Stochastic model of first order phase transition at fluctuation stage is presented by superposition of Wiener processes of nuclei clustering and it’s Brownian motion. Solution of Ito-Stratonovich stochastic differential equations allows studying the evolution of distribution functions versus clusters sizes and relative lattice locations of nuclei.

Structure and Phase Transitions in Partially Confined Smectic Liquid Crystals

1996 ◽  
Vol 464 ◽  
Author(s):  
L. J. Martinez-Miranda ◽  
Yushan Shi ◽  
Satyendra Kumar
Keyword(s):  
Phase Transition ◽  
Structural Evolution ◽  
Smectic Liquid Crystals ◽  
Layer Spacing ◽  
X Ray ◽  
First Order ◽  
Smectic A ◽  
X Ray Scattering ◽  
Scattering Study ◽  
Partial Confinement

ABSTRACTWe present the results of an X-ray scattering study on partially confined smectic-A (layered) LC films. This partial confinement is achieved by placing the LC material inside the open grooves of a glass grating. Samples prepared in this manner are confined in the direction perpendicular to the gratings. Samples in which the LC is contained entirely inside the grooves develop an induced molecular tilt, which results in a compression of the smectic layers. The molecular tilt varies as the amount of the LC material increases, eventually forming a thin overlayer film above the gratings. As the thickness varies, a second region develops in the films. The layer spacing in this region is close to the bulk layer spacing. This structural evolution is coupled to a variation in the nematic-to-smectic-A phase transition temperature of the samples from the bulk. In addition, the nature of the phase transition is driven first order. The effects of partial confinement on a sm-C* LC film is discussed briefly.

Spin Injection as a Source of the Metamagnetic Phase Transition

2010 ◽  
Vol 168-169 ◽  
pp. 461-464
Author(s):  
A.A. Zyuzin ◽  
A.Y. Zyuzin
Keyword(s):  
Phase Transition ◽  
Current Flow ◽  
Spin Injection ◽  
Threshold Value ◽  
Order Type ◽  
Ferromagnetic Metal ◽  
Current Dependence ◽  
First Order ◽  
Magnetization State ◽  
State Region

We consider a metamagnetic phase transition of itinerant electrons in the metamagnetic- ferromagnetic metal junction. The current flow between a ferromagnetic metal and a metamagnetic metal produces the non-equilibrium spin imbalance acting as an effective magnetic field and initiating the first-order type transition from low- to high-magnetization states of the metamagnet in the vicinity of the ferromagnet. We show that the current dependence of the length of high-magnetization state region diverges at some threshold value, due to nonequilibrium shift, generated in a contact between the high and low magnetization states of the metamagnetic metal.

Energetic and structural evolution of gold nanowire under heating process: A molecular dynamics study

2009 ◽  
Vol 373 (38) ◽  
pp. 3454-3458 ◽  
Author(s):  
Yang Zhang ◽  
Yu-Hua Wen ◽  
Jin-Cheng Zheng ◽  
Zi-Zhong Zhu
Keyword(s):  
Molecular Dynamics ◽  
Structural Evolution ◽  
Heating Process ◽  
Gold Nanowire

Solvation and ion pair association in aqueous metal sulfates: Interpretation of NDIS raw data by isobaric–isothermal molecular dynamics simulation

2010 ◽  
Vol 75 (4) ◽  
pp. 405-424 ◽  
Author(s):  
Ariel A. Chialvo ◽  
J. Michael Simonson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ion Pair ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Ambient Conditions ◽  
Order Difference ◽  
Weighted Distribution ◽  
First Order ◽  
Cation Charge

We analyzed the solvation behavior of aqueous lithium, nickel, and ytterbium sulfates at ambient conditions in terms of the relevant radial distributions functions and the corresponding first-order difference of the sulfur-site neutron-weighted distribution functions generated by isothermal-isobaric molecular dynamics simulation. We determined the partial contributions to the neutron-weighted distribution functions, to identify the main contributing peaks of the corresponding radial distribution functions, and the effect of the contact ion-pair configuration on the resulting water’s hydrogen coordination around the sulfate’s sulfur site. Finally, we assessed the extent of the ion-pair formation according to Poirier–DeLap formalism and highlighted the significant increase of the ion-pair association exhibited by these salts with cation charge.

Proton Transport in Nafion117 Membranes by Molecular Dynamics

2010 ◽  
Vol 105-106 ◽  
pp. 647-649
Author(s):  
Tie Jun Wu ◽  
Yu Hou Wu ◽  
Hong Sun ◽  
Yu Lan Tang
Keyword(s):  
Molecular Dynamics ◽  
Water Content ◽  
Proton Transport ◽  
Md Simulation ◽  
Acid Group ◽  
Distribution Functions ◽  
Water Molecules ◽  
Angle Bend ◽  
Low Temperature Fuel Cells ◽  
Oxygen Atoms

A molecular dynamics model was performed to study the proton transport of Nafion series membrane which is often used in low temperature fuel cells. The simulations intents to investigate the microstructure and the phenomenon of the proton transport processing. The model includes all-atom of main and side chains. The force field includes intermolecular Coulomb and Lennard-Jones terms and intra-molecular terms for harmonic bond stretch potentials, harmonic angle bend potentials and cosine terms for the torsions. The simulations were carried out in two cube systems at different temperature where water content differed from 5 and 10 water molecules per acid group in the polymer, respectively. The results showed that proton transport affected with water content by analyses of snap- shots of the MD simulation, the radial distribution functions between the sulfur atoms of SO3− groups, between the oxygen atoms of H3O+ ions, between oxygen atoms of water molecules and Nafion atoms at various stages.

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