Adsorption of Gadolinium (Gd3+) Ions on the Dibenzo Crown Ether (DBCE) and Dicyclo Hexano Crown Ether (DCHCE) Grafted on the Polystyrene Surface: Insights from All Atom Molecular Dynamics Simulations and Experiments

Praveenkumar Sappidi; Anil Boda; Sk. Musharaf Ali; Jayant K. Singh

doi:10.1021/acs.jpcc.9b01722

Adsorption of Gadolinium (Gd3+) Ions on the Dibenzo Crown Ether (DBCE) and Dicyclo Hexano Crown Ether (DCHCE) Grafted on the Polystyrene Surface: Insights from All Atom Molecular Dynamics Simulations and Experiments

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b01722 ◽

2019 ◽

Vol 123 (19) ◽

pp. 12276-12285 ◽

Cited By ~ 5

Author(s):

Praveenkumar Sappidi ◽

Anil Boda ◽

Sk. Musharaf Ali ◽

Jayant K. Singh

Keyword(s):

Molecular Dynamics ◽

Crown Ether ◽

Molecular Dynamics Simulations ◽

Polystyrene Surface ◽

Dynamics Simulations

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Crown ether conformations in 1,3-calix[4]arene bis(crown ethers): crystal structures of a caesium complex and solvent adducts and molecular dynamics simulations *

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a705453j ◽

1997 ◽

pp. 4191-4202 ◽

Cited By ~ 51

Author(s):

Pierre Thuéry, ◽

Martine Nierlich ◽

Jeffrey C. Bryan ◽

Véronique Lamare ◽

Jean-François Dozol ◽

...

Keyword(s):

Molecular Dynamics ◽

Crown Ether ◽

Molecular Dynamics Simulations ◽

Crystal Structures ◽

Crown Ethers ◽

Dynamics Simulations

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Insights into the Interaction Energy for Cs+–Crown Ether Complex by Molecular Dynamics Simulations

Energy Procedia ◽

10.1016/j.egypro.2016.11.206 ◽

2016 ◽

Vol 90 ◽

pp. 395-400 ◽

Cited By ~ 1

Author(s):

Rima Biswas ◽

Pallab Ghosh ◽

Sk. Musharaf Ali ◽

Tamal Banerjee

Keyword(s):

Molecular Dynamics ◽

Crown Ether ◽

Molecular Dynamics Simulations ◽

Interaction Energy ◽

Crown Ether Complex ◽

Dynamics Simulations ◽

Ether Complex

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

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Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Dynamics Simulations

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Assessment of all-atom potentials for modeling membranes: molecular dynamics simulations of solid and liquid alkanes and crystals of phospholipid fragments

Journal de Chimie Physique ◽

10.1051/jcp/1997941482 ◽

1997 ◽

Vol 94 ◽

pp. 1482-1502 ◽

Cited By ~ 27

Author(s):

DJ Tobias ◽

K Tu ◽

ML Klein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Liquid Alkanes

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Molecular Dynamics Simulations of Retrograde Condensation in Nanoporous Shale

Proceedings of the 3rd Unconventional Resources Technology Conference ◽

10.15530/urtec-2015-2172738 ◽

2015 ◽

Cited By ~ 1

Author(s):

William R. Welch ◽

Mohammad Piri

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Retrograde Condensation ◽

Dynamics Simulations

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MOLECULAR DYNAMICS SIMULATIONS OF RAYLEIGH AND FIRST WIND-INDUCED BREAKUP

Atomization and Sprays ◽

10.1615/atomizspr.2011002906 ◽

2011 ◽

Vol 21 (4) ◽

pp. 275-281 ◽

Cited By ~ 4

Author(s):

Kurt F. Ludwig ◽

Michael Micci

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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MOLECULAR DYNAMICS SIMULATIONS OF ATOMIZATION AND SPRAY PHENOMENA

Atomization and Sprays ◽

10.1615/atomizspr.v11.i4.40 ◽

2001 ◽

Vol 11 (4) ◽

pp. 351-363 ◽

Cited By ~ 7

Author(s):

Teresa L. Kaltz ◽

Lyle N. Long

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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