Conformation-induced vibrational spectral dynamics of hydrogen peroxide and vicinal water molecules

2021 ◽  
Vol 23 (11) ◽  
pp. 6665-6676
Author(s):  
Aritri Biswas ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Peroxide ◽  
First Principles ◽  
Spectral Response ◽  
Water Molecules ◽  
Site Specific ◽  
Spectral Dynamics ◽  
Structural Alterations ◽  
First Principles Molecular Dynamics

We studied the conformation-induced spectral response of water molecules due to site-specific structural alterations of solvated hydrogen peroxide (H2O2) employing DFT-based first principles molecular dynamics (FPMD) simulations.

Conformational dynamics of aqueous hydrogen peroxide from first principles molecular dynamics simulations

2020 ◽  
Vol 22 (48) ◽  
pp. 28286-28296
Author(s):  
Aritri Biswas ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Peroxide ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Conformational Dynamics ◽  
Aqueous Hydrogen Peroxide ◽  
Structural Alterations ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

We performed first principles molecular dynamics simulations of a relatively dilute aqueous hydrogen peroxide (H2O2) solution to examine its structural alterations and relevant dynamics upon solvation.

scholarly journals Distinctive behavior and two-dimensional vibrational dynamics of water molecules inside glycine solvation shell

RSC Advances ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 6658-6670 ◽  
Author(s):  
Aritri Biswas ◽  
Bhabani S. Mallik
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Infrared Spectra ◽  
First Principles ◽  
Solvation Shell ◽  
Water Molecules ◽  
Two Dimensional ◽  
Vibrational Dynamics ◽  
Structure Dynamics ◽  
First Principles Molecular Dynamics

We present a first principles molecular dynamics study of a deuterated aqueous solution of a single glycine moiety to explore the structure, dynamics, and two-dimensional infrared spectra of water molecules found in the solvation shell of glycine.

Enhanced moisture stability of cesium lead iodide perovskite solar cells – a first-principles molecular dynamics study

2020 ◽  
Vol 22 (10) ◽  
pp. 5693-5701 ◽  
Author(s):  
Dhana Lakshmi Busipalli ◽  
Kuan-Yu Lin ◽  
Santhanamoorthi Nachimuthu ◽  
Jyh-Chiang Jiang
Keyword(s):  
Molecular Dynamics ◽  
Solar Cells ◽  
Electronic Properties ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
Water Molecules ◽  
Lead Iodide ◽  
Structural And Electronic Properties ◽  
Moisture Stability ◽  
First Principles Molecular Dynamics

An understanding of the interaction of water with perovskite is crucial in improving stability. In this study, the structural and electronic properties of γ-CsPbI3(220) perovskite surface upon the water molecules adsorption are presented.

scholarly journals Electrical Breakdown Mechanism of Transformer Oil with Water Impurity: Molecular Dynamics Simulations and First-Principles Calculations

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 123
Author(s):  
Bin Cao ◽  
Ji-Wei Dong ◽  
Ming-He Chi
Keyword(s):  
Molecular Dynamics ◽  
Thermal Diffusion ◽  
First Principles ◽  
Electrical Breakdown ◽  
Transformer Oil ◽  
Water Molecules ◽  
Conducting Channel ◽  
Breakdown Mechanism ◽  
Water Impurity ◽  
Dynamics Simulations

Water impurity is the essential factor of reducing the insulation performance of transformer oil, which directly determines the operating safety and life of a transformer. Molecular dynamics simulations and first-principles electronic-structure calculations are employed to study the diffusion behavior of water molecules and the electrical breakdown mechanism of transformer oil containing water impurities. The molecular dynamics of an oil-water micro-system model demonstrates that the increase of aging acid concentration will exponentially expedite thermal diffusion of water molecules. Density of states (DOS) for a local region model of transformer oil containing water molecules indicates that water molecules can introduce unoccupied localized electron-states with energy levels close to the conduction band minimum of transformer oil, which makes water molecules capable of capturing electrons and transforming them into water ions during thermal diffusion. Subsequently, under a high electric field, water ions collide and impact on oil molecules to break the molecular chain of transformer oil, engendering carbonized components that introduce a conduction electronic-band in the band-gap of oil molecules as a manifestation of forming a conductive region in transformer oil. The conduction channel composed of carbonized components will be eventually formed, connecting two electrodes, with the carbonized components developing rapidly under the impact of water ions, based on which a large number of electron carriers will be produced similar to “avalanche” discharge, leading to an electrical breakdown of transformer oil insulation. The water impurity in oil, as the key factor for forming the carbonized conducting channel, initiates the electric breakdown process of transformer oil, which is dominated by thermal diffusion of water molecules. The increase of aging acid concentration will significantly promote the thermal diffusion of water impurities and the formation of an initial conducting channel, accounting for the degradation in dielectric strength of insulating oil containing water impurities after long-term operation of the transformer.

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