A molecular dynamics study of depolarized interaction induced light scattering in room temperature argon

1997 ◽  
Vol 92 (1) ◽  
pp. 127-134 ◽  
Author(s):  
VICTOR TEBOUL
Keyword(s):  
Molecular Dynamics ◽  
Light Scattering ◽  
Room Temperature

Density dependence of the collision-induced light scattering spectral moments of argon

1981 ◽  
Vol 59 (10) ◽  
pp. 1475-1480 ◽  
Author(s):  
M. Zoppi ◽  
F. Barocchi ◽  
D. Varshneya ◽  
M. Neumann ◽  
T. A. Litovitz
Keyword(s):  
Molecular Dynamics ◽  
Light Scattering ◽  
Liquid Phase ◽  
Gas Phase ◽  
Room Temperature ◽  
Polarizability Anisotropy ◽  
Spectral Moments ◽  
Dilute Gas ◽  
Induced Dipole ◽  
Molecular Dynamics Calculations

The zeroth and second moment of the collision induced light scattering in argon have been measured as a function of the density in the gas phase up to 530 amagat at room temperature and in the liquid phase near the triple point. The experimental results have been compared with molecular dynamics calculations in both phases assuming the dipole – induced dipole model and an empirical form for the interaction induced polarizability anisotropy which was previously derived from the dilute gas experiments. The overall agreement between the calculated values of the moments employing the empirical model of anisotropy and the experimental ones is very satisfactory. In particular, the value of considering both the moments for this comparison is pointed out.

Structural stabilities and transformations in cationized asparagine at finite temperatures: An ab initio molecular dynamics study

2014 ◽  
Vol 13 (04) ◽  
pp. 1450024
Author(s):  
Shoutian Sun ◽  
Jianwen Liu ◽  
Zhi-Feng Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Transformation ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Ab Initio Molecular Dynamics ◽  
And Shifts ◽  
Torsional Angles

The cationic complexes of Asparagine (Asn), M +( Asn ), with M + = Li +, Na +, K +, Cs +, and H +, are models for studying the interaction between cations and Asn. Ab initio molecular dynamics (AIMD) method is employed to simulate their behavior at finite temperatures. Structural transformation between conformers is observed, which becomes progressively easier as the cation varies from Li +, to Na +, K +, Cs +, and H +. The fluctuation of the M +– N and M +– O distances and rotation of torsional angles are significant even at room temperature for K +, Cs + and H +. Vibrational profiles based on AIMD trajectories provide insights into the broadening and shifts in relative intensities observed in the vibrational spectra measured by infrared multi-photon dissociation (IRMPD) experiments.

An Electrochemical and ESR Spectroscopic Study on the Molecular Dynamics of TEMPO in Room Temperature Ionic Liquid Solvents

ChemPhysChem ◽  
2005 ◽  
Vol 6 (6) ◽  
pp. 1035-1039 ◽  
Author(s):  
Russell G. Evans ◽  
Andrew J. Wain ◽  
Christopher Hardacre ◽  
Richard G. Compton
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Spectroscopic Study ◽  
Room Temperature ◽  
Room Temperature Ionic Liquid

Triple-Helix Conformation of a Polysaccharide Determined with Light Scattering, AFM, and Molecular Dynamics Simulation

2018 ◽  
Vol 51 (24) ◽  
pp. 10150-10159 ◽  
Author(s):  
Yan Meng ◽  
Xiaodan Shi ◽  
Liqin Cai ◽  
Shihai Zhang ◽  
Kan Ding ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Light Scattering ◽  
Molecular Dynamics Simulation ◽  
Triple Helix ◽  
Dynamics Simulation ◽  
Helix Conformation

scholarly journals Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

2021 ◽  
Author(s):  
Johanna-Barbara Linse ◽  
Jochen S. Hub
Keyword(s):  
Molecular Dynamics ◽  
Heavy Water ◽  
Room Temperature ◽  
Deuterium Oxide ◽  
Water Structure ◽  
Light Water ◽  
Pair Potentials ◽  
Effective Pair ◽  
Water Models ◽  
Dynamics Simulations

Heavy water or deuterium oxide, D<sub>2</sub>O, is used as solvent in various biophysical and chemical experiments. To model such experiments with molecular dynamics simulations, effective pair potentials for heavy water are required that reproduce the well-known physicochemical differences relative to light water. We present three effective pair potentials for heavy water, denoted SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW. The models were parametrized by modifying widely used three- and four-site models for light water, with aim of maintaining the specific characteristics of the light water models. At room temperature, the SPC/E-HW and TIP3P-HW capture the modulations relative to light water of the mass and electron densities, heat of vaporization, diffusion coefficient, and water structure. TIP4P/2005-HW captures in addition the density of heavy water over a wide temperature range.

scholarly journals Three- and Four-Site Models for Heavy Water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW

2021 ◽  
Author(s):  
Johanna-Barbara Linse ◽  
Jochen S. Hub
Keyword(s):  
Molecular Dynamics ◽  
Heavy Water ◽  
Room Temperature ◽  
Deuterium Oxide ◽  
Water Structure ◽  
Light Water ◽  
Pair Potentials ◽  
Effective Pair ◽  
Water Models ◽  
Dynamics Simulations

Heavy water or deuterium oxide, D<sub>2</sub>O, is used as solvent in various biophysical and chemical experiments. To model such experiments with molecular dynamics simulations, effective pair potentials for heavy water are required that reproduce the well-known physicochemical differences relative to light water. We present three effective pair potentials for heavy water, denoted SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW. The models were parametrized by modifying widely used three- and four-site models for light water, with aim of maintaining the specific characteristics of the light water models. At room temperature, the SPC/E-HW and TIP3P-HW capture the modulations relative to light water of the mass and electron densities, heat of vaporization, diffusion coefficient, and water structure. TIP4P/2005-HW captures in addition the density of heavy water over a wide temperature range.

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