The Effect of Pressure on the Hydrogen Bond Structure of Liquid Water

1984 ◽  
Vol 39 (2) ◽  
pp. 179-185 ◽  
Author(s):  
G. Pálinkás ◽  
P. Bopp ◽  
G. Jancsó ◽  
K. Heinzinger
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Liquid Water ◽  
Bond Angle ◽  
Angle Distribution ◽  
Structure Of Water ◽  
Effect Of Pressure ◽  
Bond Angle Distribution ◽  
Dynamics Simulations ◽  
Force Potential

The results of molecular dynamics simulations of low and high pressure liquid water using a modified central force potential have been analyzed in order to study the effect of pressure on the hydrogen bond structure of water. The properties investigated and discussed include the hydrogen bond angle distribution, the O -O distance distribution between the neighbour molecules, the structure of the first coordination sphere in the high density liquid and the average number of hydrogen bonds.

AB INITIO MOLECULAR DYNAMICS SIMULATIONS ON LOCAL STRUCTURE AND ELECTRONIC PROPERTIES IN LIQUID MgxBi1-x ALLOYS

2013 ◽  
Vol 27 (06) ◽  
pp. 1350011 ◽  
Author(s):  
QING-HAI HAO ◽  
YU-WEI YOU ◽  
XIANG-SHAN KONG ◽  
C. S. LIU
Keyword(s):  
Molecular Dynamics ◽  
Local Structure ◽  
Order Parameter ◽  
Bond Order ◽  
Bond Angle ◽  
Pair Correlation ◽  
Ab Initio Molecular Dynamics ◽  
Angle Distribution ◽  
Bond Angle Distribution ◽  
Dynamics Simulations

The microscopic structure and dynamics of liquid Mg x Bi 1-x(x = 0.5, 0.6, 0.7) alloys together with pure liquid Mg and Bi metals were investigated by means of ab initio molecular dynamics simulations. We present results of structure properties including pair correlation function, structural factor, bond-angle distribution function and bond order parameter, and their composition dependence. The dynamical and electronic properties have also been studied. The structure factor and pair correlation function are in agreement with the available experimental data. The calculated bond-angle distribution function and bond order parameter suggest that the stoichiometric composition Mg 3 Bi 2 exhibits a different local structure order compared with other concentrations, which help us understand the appearance of the minimum electronic conductivity at this composition observed in previous experiments.

THE CORRELATION BETWEEN BOND ANGLE DISTRIBUTION AND THE COORDINATION OF SILICA LIQUID UNDER PRESSURE

2012 ◽  
Vol 26 (20) ◽  
pp. 1250117 ◽  
Author(s):  
L. T. VINH ◽  
N. V. HUY ◽  
P. K. HUNG
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Bond Angle ◽  
Simple Expression ◽  
Dynamics Simulation ◽  
Angle Distribution ◽  
Bond Angle Distribution ◽  
Simulation Results ◽  
Substantial Change ◽  
Good Agreement

Molecular dynamics simulation is carried out for liquid SiO 2 at pressure ranged from zero to 30 GPa and by using BKS, Born–Mayer type and Morse–Stretch potentials. The constructed models reproduce well the experimental data in terms of mean coordination number, bond angle and pair radial distribution function. Furthermore, the density of all samples can be expressed by a linear function of fractions SiO x. It is found that the topology of units SiO x and linkages OSi y is unchanged upon compression although the liquid undergoes substantial change in its network structure. Consequently, the partial bond angle distribution for SiO x and OSi y is identical for all samples constructed by the same potential. This result allows to establishing a simple expression between total bond angle distribution (BAD) and fraction of SiO x and OSi y. The simulation shows a good agreement between the calculation and simulation results for both total O–Si–O and Si–O–Si BADs. This supports a technique to estimate amount of units SiO x and linkages OSi y on base of total Si–O–Si and O–Si–O BADs measured experimentally.

Structure and Properties of the GeAsS Glasses from Ab initio Calculations

2014 ◽  
Vol 1035 ◽  
pp. 502-507
Author(s):  
Li An Chen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Bond Angle ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Angle Distribution ◽  
Structure And Properties ◽  
Bond Angle Distribution ◽  
Pair Distribution Functions

The structure and properties of the GexAsxS100-2x have been studied by ab initio molecular dynamics simulation. By calculating the pair distribution functions, bond angle distribution functions, we analyze the structure and properties of the alloys. Calculations show that Ge and As are all well combined with S atoms. When x is smaller than 25.0 the binding increases with x , when x is larger than 25.0 the binding decreases with increasing x . The intervention of As atom does not affect the GeS2 formation in Ge40As40S80

Phase separation of Si1-xGex alloys

1995 ◽  
Vol 378 ◽  
Author(s):  
Eunja Kim ◽  
Young Hee Lee
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Phase Separation ◽  
Bond Angle ◽  
Alloy System ◽  
Order Parameters ◽  
Angle Distribution ◽  
Bond Angle Distribution ◽  
Random Alloy ◽  
Amorphous Si

AbstractWe generate liquid and amorphous Si1_xGex alloys for various Ge compositions using ab initio molecular dynamics approach. The electronic bonding characters and structural properties are discussed in terms of radial distribution function, bond angle distribution, and order parameters. Although the order parameters suggest approximately random alloy for all compositions, the snapshots reveal clearly phase separation. We will discuss how the phase can be separated in SiGe alloy system.

scholarly journals Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences

2020 ◽  
Vol 22 (19) ◽  
pp. 10397-10411 ◽  
Author(s):  
Hossam Elgabarty ◽  
Thomas D. Kühne
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Liquid Water ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Water Molecules ◽  
Hydrogen Bond Network ◽  
Energy Decomposition ◽  
Bond Network ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of ambient liquid water and energy decomposition analysis have recently shown that water molecules exhibit significant asymmetry between the strengths of the two donor and/or the two acceptor interactions.

Temperature-dependence of the dielectric relaxation of water using non-polarizable water models

2020 ◽  
Vol 22 (3) ◽  
pp. 1011-1018 ◽  
Author(s):  
Piotr Zarzycki ◽  
Benjamin Gilbert
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Dielectric Relaxation ◽  
Liquid Water ◽  
Bulk Liquid ◽  
Hydrogen Bond Network ◽  
Debye Relaxation ◽  
Bond Network ◽  
Water Models ◽  
Dynamics Simulations

Testing the ability of molecular dynamics simulations using non-polarizable water models to reproduce dielectric spectra of bulk liquid water we show that the Debye relaxation is determined by the dynamics of the hydrogen-bond network.

scholarly journals Atomistic Simulation for Rejuvenation of Cu-Zr Metallic Glasses by Strain

2019 ◽  
Author(s):  
Eunsung Jekal
Keyword(s):  
Metallic Glasses ◽  
Atomistic Simulation ◽  
Maximum Stress ◽  
Bond Angle ◽  
Annealed Sample ◽  
Angle Distribution ◽  
Shape Distortion ◽  
Bond Angle Distribution ◽  
Great Yield ◽  
Dynamics Simulations

Molecular dynamics simulations were carried out to investigate the atomic structure of a model Cu64Zr36 bulk metallic glass (BMG). It is found that the amount of icosahedral content of the system is significantly increased in a well relaxed structure. While we considered four connection types of vertex-, edge-, face-, and volume-sharing, the huge cluster in the relaxed samples mainly involve volume-type connection and exhibits a remarkable athermal plasticity that great stiffness and great yield strength compared to the as-quenched samples. In addition, the bond-angle distribution of annealed sample shows sharp peaks at specific bond angles which is an evidence of crystallized Laves-phase formed by icosahedral atoms, however the peaks are to be broaden after loading, which indicates decreasing amount of icosahedral content and their shape distortion. These results suggest that icosahedral content in a bulk metallic glasses plays a key role to determine the mechanical properties such as rigidity and maximum stress carrying capacity.

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