Hybrid Forces Molecular Dynamics on the Lability, Dynamics and “Structure Breaking Effect” of Cs+ in Liquid Ammonia

2021 ◽  
Vol 94 (1) ◽  
pp. 204-208
Author(s):  
Yuniawan Hidayat ◽  
Fitria Rahmawati ◽  
IF Nurcahyo ◽  
Niko Prasetyo ◽  
Harno Dwi Pranowo
Keyword(s):  
Molecular Dynamics ◽  
Liquid Ammonia ◽  
Breaking Effect ◽  
Structure Breaking

“Structure Breaking” Effect of Hydrated Cs+

2004 ◽  
Vol 108 (9) ◽  
pp. 1509-1514 ◽  
Author(s):  
Christian F. Schwenk ◽  
Thomas S. Hofer ◽  
Bernd M. Rode
Keyword(s):  
Breaking Effect ◽  
Structure Breaking

Excess Volumes of Binary Mixtures of Alcohols in Methylcyclohexane

1974 ◽  
Vol 52 (5) ◽  
pp. 788-790 ◽  
Author(s):  
Murari Venkata Prabhakara Rao ◽  
P. Ramachandra Naidu
Keyword(s):  
Binary Mixtures ◽  
Entire Range ◽  
Excess Volumes ◽  
Breaking Effect ◽  
Structure Breaking

Excess volumes of binary mixtures of alcohols in methylcyclohexane have been determined at 30.0 and 40.0 °C, using a modified dilatometer of Brown and Smith. The systems include: (I) 1-propanol – methylcyclohexane, (2) 1-butanol – methylcyclohexane, (3) 1-pentanol–methylcyclohexane, and (4) 1-hexanol–methylcyclohexane. The VE values are found to be positive over the entire range of composition in all the four systems and the values are interpreted on the basis of the structure-breaking effect of methylcyclohexane.

Gold(I) in Liquid Ammonia: Ab Initio QM/MM Molecular Dynamics Simulation

2004 ◽  
Vol 126 (32) ◽  
pp. 9934-9935 ◽  
Author(s):  
Ria Armunanto ◽  
Christian F. Schwenk ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Ammonia ◽  
Dynamics Simulation

Apparent Molal Volumes and Heat Capacities of Urea and Methyl-Substituted Ureas in H2O and D2O at 25 °C

1974 ◽  
Vol 52 (9) ◽  
pp. 1709-1713 ◽  
Author(s):  
Patrick R. Philip ◽  
Gérald Perron ◽  
Jacques E. Desnoyers
Keyword(s):  
Heat Capacity ◽  
Hydrogen Bonding ◽  
Heat Capacities ◽  
Breaking Effect ◽  
Methyl Substitution ◽  
Apparent Molal Volumes ◽  
Hydrogen Bonding Interactions ◽  
Molal Volumes ◽  
Methylene Group ◽  
Structure Breaking

The apparent molal volumes and heat capacities of urea, 1,1- and 1,3-dimethylurea, and tetramethylurea were measured in H2O and D2O at 25 °C. From these data, urea–water interactions seem to cause an overall structure-breaking effect and the substituted ureas, an overall structure-making effect. The effect of the hydrogen-bonding interactions to the volume and heat capacity seems to be small compared with the intrinsic and hydrophobic contributions of a methylene group, as reflected by the isotope effect. Furthermore, transfer values seem to show a significant specificity to the degree and position of methyl substitution.

scholarly journals [UO2(NH3)5]Br2·NH3: synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations

2015 ◽  
Vol 44 (16) ◽  
pp. 7332-7337 ◽  
Author(s):  
Patrick Woidy ◽  
Michael Bühl ◽  
Florian Kraus
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Bond Strength ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Liquid Ammonia ◽  
Ammonia Solution ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dynamics Simulations

X-Ray diffraction and Car–Parrinello molecular dynamics simulations furnish insights into the speciation of uranyl(vi) in liquid ammonia, calling special attention to the effect of solvation on the U–N bond length and bond strength.

scholarly journals Investigation of the Structural and Dynamical Properties of Cu+ in Liquid Ammonia: A Quantum Mechanical Charge Field (QMCF) Molecular Dynamics Study

2017 ◽  
Vol 17 (3) ◽  
pp. 531 ◽  
Author(s):  
Wahyu Dita Saputri ◽  
Karna Wijaya ◽  
Ria Armunanto
Keyword(s):  
Molecular Dynamics ◽  
Liquid Ammonia ◽  
Average Distance ◽  
Solvation Shell ◽  
Basis Set ◽  
Quantum Mechanical ◽  
Trajectory Data ◽  
Charge Field ◽  
Dynamical Properties ◽  
Mechanical Charge

A quantum mechanical charge field (QMCF) molecular dynamics (MD) simulation has been carried out to describe the structural and dynamical properties of Cu+ ion in liquid ammonia. The first and second shells were treated by ab initio quantum mechanics at the Hartree−Fock (HF) level with the DZP-Dunning basis set for ammonia and LANL2DZ ECP basis set for Cu. The system was equilibrated for 4 ps, then the trajectory data was collected every fifth step for 20 ps at 235.15 K. The structural analysis showed that in the first solvation shell, Cu+ is solvated by 4 ammonia molecules forming a stable structure of tetrahedral with Cu-N bond length of 2.15 Å, whereas in the second solvation shell there are 29 ammonia molecules that have an average distance of 4.79 Å to Cu+ ion. Mean residence time of 3.06 ps was observed for the ammonia ligand in the second solvation shell indicating for a highly unstable structure of the solvation shell. The obtained structure of the first solvation shell from this simulation is in excellent agreement with experimental data.

Sign in / Sign up

Export Citation Format

Share Document