Tunable phenol remediation from wastewater using SWCNT-based, sub-nanometer porous membranes: reactive molecular dynamics simulations and DFT calculations

2017 ◽  
Vol 19 (12) ◽  
pp. 8388-8399 ◽  
Author(s):  
F. Moradi ◽  
M. Darvish Ganji ◽  
Y. Sarrafi
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Md Simulations ◽  
Porous Membranes ◽  
First Principle ◽  
Functional Theory ◽  
Reactive Molecular Dynamics ◽  
Principle Density Functional Theory ◽  
Dynamics Simulations

Reactive molecular dynamic (MD) simulations and first-principle density functional theory (DFT) calculations were used to investigate the performance of SWCNT-based, sub-nanometer porous membranes for phenol remediation from wastewater.

scholarly journals Polydopamine and eumelanin molecular structures investigated with ab initio calculations

2017 ◽  
Vol 8 (2) ◽  
pp. 1631-1641 ◽  
Author(s):  
Chun-Teh Chen ◽  
Francisco J. Martin-Martinez ◽  
Gang Seob Jung ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Molecular Structures ◽  
Brute Force ◽  
Functional Theory

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

Simulating Surfactant-Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics

2019 ◽  
Author(s):  
Carlos Ayestaran Latorre ◽  
James Ewen ◽  
Chiara Gattinoni ◽  
Daniele Dini
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Iron Oxide ◽  
Dft Calculations ◽  
Density Functional ◽  
Md Simulations ◽  
Oxide Surfaces ◽  
Interaction Energies ◽  
Functional Theory ◽  
Oxide Interfaces

<div>Understanding the behaviour of surfactant molecules on iron oxide surfaces is important for many industrial applications. Molecular dynamics (MD) simulations of such systems have been limited by the absence of a force-feild (FF) which accurately describes the molecule-surface interactions. In this study, interaction energies from density functional theory (DFT) + U calculations with a van der Waals functional are used to parameterize a classical FF for MD simulations of amide surfactants on iron oxide surfaces. The Original FF, which was derived using mixing rules and surface Lennard-Jones (LJ) parameters developed for nonpolar molecules, were shown to signi cantly underestimate the adsorption energy and overestimate the equilibrium adsorption distance compared to DFT. Conversely, the Optimized FF showed excellent agreement with the interaction energies obtained from DFT calculations for a wide range of surface coverages and molecular conformations near to and adsorbed on a-Fe2O3(0001). This was facilitated through the use of a Morse potential for strong chemisorption interactions, modi fied LJ parameters for weaker physisorption interactions, and adjusted partial charges for the electrostatic interactions. The Original FF and Optimized FF were compared in classical nonequilibrium molecular dynamics (NEMD) simulations of amide molecules con fined between iron oxide surfaces. When the Optimized FF was employed, the amide molecules were pulled closer to the surface and the orientation of the headgroups was more similar to that observed in the DFT calculations compared to the Original FF. The Optimized FF proposed here facilitates classical MD simulations of amide-iron oxide interfaces in which the interactions are representative of accurate DFT calculations.</div>

Selective Hydrogenation of Acetylene to Ethylene on Anatase TiO2 through First-Principle Studies

2021 ◽  
Author(s):  
Qiang Wan ◽  
Yang Chen ◽  
shulan zhou ◽  
Jian Lin ◽  
Sen Lin
Keyword(s):  
Density Functional Theory ◽  
Titanium Dioxide ◽  
Dft Calculations ◽  
Density Functional ◽  
Anatase Tio2 ◽  
First Principle ◽  
Functional Theory ◽  
Selective Hydrogenation Of Acetylene ◽  
Hydrogenation Reactions ◽  
Heterogeneous Hydrogenation

The titanium dioxide (TiO2) alone was rarely reported to have exciting performance in heterogeneous hydrogenation reactions. In this work, we demonstrate via density functional theory (DFT) calculations that the anatase...

scholarly journals Simulating Surfactant-Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics

2019 ◽  
Author(s):  
Carlos Ayestaran Latorre ◽  
James Ewen ◽  
Chiara Gattinoni ◽  
Daniele Dini
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Iron Oxide ◽  
Dft Calculations ◽  
Density Functional ◽  
Md Simulations ◽  
Oxide Surfaces ◽  
Interaction Energies ◽  
Functional Theory ◽  
Oxide Interfaces

<div>Understanding the behaviour of surfactant molecules on iron oxide surfaces is important for many industrial applications. Molecular dynamics (MD) simulations of such systems have been limited by the absence of a force-feild (FF) which accurately describes the molecule-surface interactions. In this study, interaction energies from density functional theory (DFT) + U calculations with a van der Waals functional are used to parameterize a classical FF for MD simulations of amide surfactants on iron oxide surfaces. The Original FF, which was derived using mixing rules and surface Lennard-Jones (LJ) parameters developed for nonpolar molecules, were shown to signi cantly underestimate the adsorption energy and overestimate the equilibrium adsorption distance compared to DFT. Conversely, the Optimized FF showed excellent agreement with the interaction energies obtained from DFT calculations for a wide range of surface coverages and molecular conformations near to and adsorbed on a-Fe2O3(0001). This was facilitated through the use of a Morse potential for strong chemisorption interactions, modi fied LJ parameters for weaker physisorption interactions, and adjusted partial charges for the electrostatic interactions. The Original FF and Optimized FF were compared in classical nonequilibrium molecular dynamics (NEMD) simulations of amide molecules con fined between iron oxide surfaces. When the Optimized FF was employed, the amide molecules were pulled closer to the surface and the orientation of the headgroups was more similar to that observed in the DFT calculations compared to the Original FF. The Optimized FF proposed here facilitates classical MD simulations of amide-iron oxide interfaces in which the interactions are representative of accurate DFT calculations.</div>

scholarly journals Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions

2018 ◽  
Vol 9 (48) ◽  
pp. 8937-8945 ◽  
Author(s):  
Stephanie R. Hare ◽  
Ang Li ◽  
Dean J. Tantillo
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Dft Calculations ◽  
Transition State ◽  
Density Functional ◽  
Stationary Points ◽  
Functional Theory ◽  
Direct Dynamics ◽  
Dynamics Simulations

A post-transition state bifurcation (PTSB) involved in a Pummerer-type rearrangement is characterized using density functional theory (DFT) calculations on potential energy stationary points and direct dynamics simulations.

Al atom on MoO3(010) surface: adsorption and penetration using density functional theory

2016 ◽  
Vol 18 (10) ◽  
pp. 7359-7366 ◽  
Author(s):  
Hong-Zhang Wu ◽  
Sateesh Bandaru ◽  
Da Wang ◽  
Jin Liu ◽  
Woon Ming Lau ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Adsorption ◽  
Unit Cell ◽  
First Principle ◽  
Interfacial Interactions ◽  
Functional Theory ◽  
Principle Density Functional Theory

This study employs first-principle density functional theory to model Al/MoO3 by placing an Al adatom onto a unit cell of a MoO3(010) slab, and to probe the initiation of interfacial interactions of Al/MoO3 nanothermite by tracking the adsorption and subsurface-penetration of the Al adatom.

Density Functional Theory and Ab Initio Molecular Dynamics Study of the Effect of Ti and Zr Transition Metals in D03 Fe3Al

2012 ◽  
Vol 706-709 ◽  
pp. 1095-1099
Author(s):  
Sara Chentouf ◽  
Jean Marc Raulot ◽  
Hafid Aourag ◽  
Thierry Grosdidier
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Functional Theory ◽  
Ab Initio Md ◽  
Increasing Temperature ◽  
Formation Energies

The formation energies of the T.M impurities Ti and Zr were calculated using DFT calculations at absolute zero and ab initio MD simulations at 300 K. We found that, with increasing temperature, Zr impurities become more stable and prefer to segregate at the interface of ∑5 (310)[001] grain boundary. In the case of Ti, the results show that it remains a stable defect when temperature increases.

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