Calculation of diffusion coefficient of long chain molecules using molecular dynamics

Chakraborty, Tanmoy; Hens, Abhiram; Kulashrestha, Shashank; Murmu, Naresh Chandra; Banerjee, Priyabrata

doi:10.1016/j.physe.2015.01.008

Cited by 54 publications

(13 citation statements)

References 28 publications

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“…COMPASS is an ab initio force field in which most of the parameters are derived from ab initio data and it enables accurate prediction of chemical properties for a wide range of chemical entities. 54 The functional forms of COMPASS force field was as follows: [55][56][57]…”

Section: Computational Detailsmentioning

confidence: 99%

Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approach

Saha

Dutta

Ghosh

et al. 2016

Phys. Chem. Chem. Phys.

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410

100

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In order to evaluate the effect of the functional group present in the ligand backbone towards corrosion inhibition performances, three Schiff-base molecules namely, (E)-4-((2-(2,4-dinitrophenyl)hydrazono)methyl)pyridine (L(1)), (E)-4-(2-(pyridin-4-ylmethylene)hydrazinyl)benzonitrile (L(2)) and (E)-4-((2-(2,4-dinitrophenyl)hydrazono)methyl)phenol (L(3)) were synthesized and used as corrosion inhibitors on mild steel in 1 M HCl medium. The corrosion inhibition effectiveness of the studied inhibitors was investigated by weight loss and several sophisticated analytical tools such as potentiodynamic polarization and electrochemical impedance spectroscopy measurements. Experimentally obtained results revealed that corrosion inhibition efficiencies followed the sequence: L(3) > L(1) > L(2). Electrochemical findings showed that inhibitors impart high resistance towards charge transfer across the metal-electrolyte interface and behaved as mixed type inhibitors. Scanning electron microscopy (SEM) was also employed to examine the protective film formed on the mild steel surface. The adsorption as well as inhibition ability of the inhibitor molecules on the mild steel surface was investigated by quantum chemical calculation and molecular dynamic (MD) simulation. In quantum chemical calculations, geometry optimized structures of the Schiff-base inhibitors, electron density distribution in HOMO and LUMO and Fukui indices of each atom were employed for their possible mode of interaction with the mild steel surfaces. MD simulations revealed that all the inhibitors molecules adsorbed in parallel orientation with respect to the Fe(110) surface.

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Section: Computational Detailsmentioning

confidence: 99%

Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approach

Saha

Dutta

Ghosh

et al. 2016

Phys. Chem. Chem. Phys.

Self Cite

410

100

View full text Add to dashboard Cite

show abstract

“…A nose thermostat was used to control the system temperature. All simulations were performed with CAMPASS force field . Ewald and atom-based summation were considered to calculate the electrostatic energy and van der Waals force, respectively.…”

Section: Experimental Methods and Theoretical Modelsmentioning

confidence: 99%

Theoretical Investigation of the Energies, Structures, and Growth Properties of Hydromagnesite Surfaces

Yan

Gao

et al. 2020

Crystal Growth & Design

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In order to build the relationship between inherent crystallographic characteristics and crystal morphology of hydromagnesite, the energies, structures, and growth properties of hydromagnesite surfaces were theoretically investigated by density functional theory calculations and molecular dynamic simulations. Scanning electron microscopy results show that the flower-like hydromagnesite crystal is formed by the self-assembly of sheet-like crystallites. Surface energy calculations confirm that the most stable (100) surface corresponds to the plane of the sheet-like crystallite and the (011) surface and other surfaces refer to the edges of the crystallite. During surface relaxation, electrons transfer from Mg atoms to O atoms, leading to the decrease of the Mg−O bond length, which contributes to the formation of a more stable surface structure. The growth unit (GU) is characterized by one OH group, one HCO 3 group, and three coordinated H 2 O molecules. In all single-point adsorption modes, the GU loses one H 2 O molecule, making the structure of the adsorbed GU closer to the bulk crystal structure with fewer water molecules. For the (100) surface, the nearly same possibility of all adsorption modes is conducive to the growth of the (100) surface into the plane of the sheet-like crystallite, and it is still the most stable surface after adsorptions. This work can provide new insights and methods for studying the growth mechanism and morphology control of the hydromagnesite crystal.

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“…A hard molecule has lower reactivity than a soft molecule because a soft molecule has a small bandgap energy [41]. Reactivity and stability of molecules are two parameters that can be determined by measuring the softness and hardness properties of molecules [42,43]. The harness properties of the materials in a low perturbation of the reactions are the resistance to prevent deformation, preventing the polarization of the electron cloud of the molecules.…”

Section: Mulliken Atomic Charges and Fukui Function Calculations In T...mentioning

confidence: 99%

Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition

et al. 2022

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Corrosion damages all materials, necessitating replacement and inspection related expenses. Thus, the demand has increased for new corrosion inhibitor materials. The ratios of corrosion inhibition of materials are different, but organic compounds have high efficiency in aqueous corrosion inhibition for various alloys and metals. This efficiency can increase in the presence of O, N and S. The molecule provides great inhibition with the presence of both S and N atoms in the same compound. This paper investigates the 1, 3, 4-thiadiazole molecule and electronic structure of several organic compounds such as R1 and R2 which consist of different substituent groups. They were united to the ring of 1, 3, 4-thiadiazole to provide nine different derivatives. Quantum computations (density functional theory, DFT) at 6-311G++ (d, p) basis set and Becke’s three parameters hybrid (B3LYP) level were performed using Gaussian program. The purpose of this study is to determine the chemical behaviour of several heterocyclic organic compounds and to understand the process of the corrosion inhibition.

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Calculation of diffusion coefficient of long chain molecules using molecular dynamics

Cited by 54 publications

References 28 publications

Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approach

Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approach

Theoretical Investigation of the Energies, Structures, and Growth Properties of Hydromagnesite Surfaces

Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition

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