Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory

2016 ◽  
Vol 12 (2) ◽  
pp. 804-811 ◽  
Author(s):  
Ryosuke Ishizuka ◽  
Nobuyuki Matubayasi
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Dynamics Simulation ◽  
Atomic Charges ◽  
Functional Theory ◽  
Self Consistent

scholarly journals Determination of Effective Functional Monomer and Solvent for R(+)-Cathinone Imprinted Polymer Using Density Functional Theory and Molecular Dynamics Simulation Approaches

2017 ◽  
Vol 17 (3) ◽  
pp. 516
Author(s):  
Andrian Saputra ◽  
Karna Wijaya ◽  
Ria Armunanto ◽  
Lisa Tania ◽  
Iqmal Tahir
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulation ◽  
Density Functional ◽  
Dft Calculation ◽  
Dynamics Simulation ◽  
Functional Monomer ◽  
Imprinted Polymer ◽  
Functional Theory

Determination of effective functional monomer and solvent for R(+)-cathinone imprinted polymer through modeling has been done using density functional theory (DFT) and molecular dynamics (MD) simulation approaches. The selection criteria of the best monomer and solvent are based on the classical potential energy (ΔEMM) from molecular dynamics simulation and confirmed further by quantum potential energy (ΔEDFT) from DFT calculation. The DFT calculation was performed in B3LYP exchange-correlation functional within the 6-31G(d) basis set of function including Polarizable Continuum Model (PCM) solvation effect. From this research, it is obtained that N,N’-methylene bis acrylamide and chloroform are respectively the best candidates for effective functional monomer and solvent, for the synthesis of R(+)-cathinone imprinted polymer.

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