Statistical and epidemiological data imply temperature sensitivity of the SARS-CoV-2 coronavirus. However, molecular level understanding virus structure at different is still not clear. Spike protein outermost structural which interacts with Angiotensin Converting Enzyme 2 (ACE2), a human receptor, enters respiratory system. In this study, we performed an all atom dynamics simulation to study effect on protein. After 200 ns temperatures, came across some interesting phenomena exhibited by We...

Separation of CO2 from gas mixtures is importance in capture flue and natural sweetening. In this paper, we have conducted grand canonical Monte Carlo (GCMC) simulations to study the adsorption CO2, N2, CH4 separation their binary mesoporous silica MCM-41 modified by incorporation pyrrolidinium-based ionic liquid 1-methyl-1-butyl-pyrrolidinium bis(trifluoromethanesulfonyl)imide ([C4PYR]+[TF2N]−) at two different loadings: ∼21 42% weight, hereinafter referred as MCM-41-IL1 MCM-41-IL2,...

Because of excellent thermal, mechanical, and chemical properties, poly(ethylene terephthalate) (PET) is widely used in food beverage packaging, automotive parts, healthcare applications. However, due to inefficient waste plastic management, these materials end up landfills, remain the environment for thousands years, threaten ecological system. This environmental crisis has prompted development new upcycling processes. It believed that recycling way forward. In recycling, PET depolymerized...

Choline chloride-based deep eutectic solvents (DESs) are a new class of green that liquid in the range operating conditions for most process industries. Due to their environmentally friendly nature, cost-effectiveness, easy preparation, and recyclability, they popular possible alternatives conventional In present work, molecular dynamics (MD) simulations were employed understand free energy solvation four different gas molecules (H2S, CO2, CH4, N2) DESs (ethaline, reline, glyceline,...

ABSTRACT Statistical and epidemiological data imply temperature sensitivity of the SARS-CoV-2 coronavirus. However, molecular level understanding virus structure at different is still not clear. Spike protein outermost structural which interacts with Angiotensin Converting Enzyme 2 (ACE2), a human receptor, enters respiratory system. In this study, we performed an all atom dynamics simulation to study effect on protein. After 200ns temperatures, came across some interesting phenomena...

Two choline-based deep eutectic solvent namely ethaline and glyceline have been used in different applications such as metal extraction, solubility electrochemistry because of its easy availability, inexpensive non-toxic nature. In this work, molecular dynamics simulation was employed to study the structural transport properties when blended with Li+ based salt (lithium bis (trifluoromethane sulphonyl) imide (LiTf2N)) varying concentrations for application electrolytes lithium-ion batteries....

Abstract Supercapacitors have captured the curiosity of researchers due to their extremely high energy storage capacity. Hybrid supercapacitors deliver specific capacitance values compared exciting (electrical double layer capacitor) EDLC and pseudocapacitors. This work presents a simple scalable synthetic method design hybrid ternary composite as electrode material. In this work, combination EDLC‐type behaviour material, i. e., sustainable biomass‐derived Nitrogen‐doped activated carbon...

Two choline based deep eutectic solvent namely ethaline and glyceline have been used in different applications such as metal extraction, solubility electrochemistry because of its easy availability, inexpensive non-toxic nature. In this work, molecular dynamics simulation was employed to study the structural transport properties when blended with Li+ salt (Lithium Bis (trifluoromethane sulfonyl) imide (LiTf2N)) varying concentration for application electrolytes lithium ion batteries.

Deep eutectic solvents (DESs) are classified as the green which considered an alternative to volatile organic solvents. In this work, thermophysical, structural and transport properties of binary mixtures DES ethaline (choline chloride (ChCl) + ethylene glycol (etgly) at a molar ratio 1:2) with primary alcohols (methanol/ethanol) studied using molecular dynamics (MD) simulations

Two choline based deep eutectic solvent namely ethaline and glyceline have been used in different applications such as metal extraction, solubility electrochemistry because of its easy availability, inexpensive non-toxic nature. In this work, molecular dynamics simulation was employed to study the structural transport properties when blended with Li+ salt (Lithium Bis (trifluoromethane sulfonyl) imide (LiTf2N)) varying concentration for application electrolytes lithium ion batteries.

<table><tr><td>Deep eutectic solvents (DESs) are classified as the green which considered an alternative to volatile organic solvents. In this work, thermophysical, structural and transport properties of binary mixtures DES ethaline (choline chloride (ChCl) + ethylene glycol (etgly) at a molar ratio 1:2) with primary alcohols (methanol/ethanol) studied using molecular dynamics (MD) simulations</td></tr></table> <br>