Fortified Lubricating Response to Sustainable PEG System from Protic Ionic Liquid and Their Strong Hydrogen Bonding Network

ACS Sustainable Chemistry & Engineering, Journal Year: 2024, Volume and Issue: 12(13), P. 5343 - 5355

Published: March 22, 2024

As a hydrophilic polyether molecule, polyethylene glycol has environmentally friendly, degradable, and compatibility characteristics, gradually becoming potential choice for green lubrication. Two novel multifunctional protic ionic liquids (ILs) were synthesized, an ILs-PEG200 lubrication system was constructed with strong hydrogen bonding network structure. The determination of rheological properties boundary states inspired us to consider the interaction between polar additives systems. Surprisingly, extremely stable run-in period obtained by high efficiency adsorption contributed from high-polarity ILs at sliding interface in initial shear stage. Meanwhile, also superior load carrying antishear properties, as well remarkable stability even under very loads, showing certain engineering applications. In addition, mechanism exploring among ILs, PEG system, metal surface, results revealed that tribo-oxidation reactions, physical/chemical adsorption, tribochemical reactions occurred on asperity during shear. Therefore, tribofilm containing phosphates sulfides is generated through occurrence reaction synergistic effect base interface, functional additives. this work can significantly enhance tribological performance poly(ethylene glycol) systems harsh conditions, providing theoretical basis its development field.

Language: Английский

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Underlying Roles of Polyol Additives in Promoting CO₂ Capture in PEI/Silica Adsorbents

ChemSusChem, Journal Year: 2024, Volume and Issue: unknown

Published: June 4, 2024

Abstract Solid‐supported amines having low molecular weight branched poly(ethylenimine) (PEI) physically impregnated into porous solid supports are promising adsorbents for CO 2 capture. Co‐impregnating short‐chain poly(ethylene glycol) (PEG) together with PEI alters the performance of adsorbent, delivering improved amine efficiency (AE, mol sorbed/mol N) and faster uptake rates. To uncover physical basis this gas capture performance, we probe distribution mobility polymers in pores via small angle neutron scattering (SANS), solid‐state NMR, dynamic (MD) simulation studies. SANS MD simulations reveal that PEG displaces wall‐bound PEI, making more accessible sorption. Solid‐state NMR suggest intercalation domains, separating domains reducing amine‐amine interactions, providing potential PEG‐rich amine‐poor interfacial bind weakly physisorption while facile pathways diffusion. Contrary to a prior literature hypothesis, no evidence is obtained facilitating supports. Instead, data chains coordinate forming larger bodies reduced compared alone. We also demonstrate desorption kinetics at varied temperatures, facilitated by favorable distribution.

Language: Английский

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Thermophysical properties of polyethylene glycol oligomers via molecular dynamics simulations

RSC Advances, Journal Year: 2024, Volume and Issue: 14(38), P. 28125 - 28137

Published: Jan. 1, 2024

The thermophysical properties of the polyethylene glycol oligomer obtained by AMBER force field are in excellent agreement with experimental data.

Language: Английский

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Exploring competitive CO2 and H2S absorption into polyethylene glycol PEG200 by molecular dynamics simulation

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 410, P. 125568 - 125568

Published: July 18, 2024

Language: Английский

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Electric field modulated configuration and orientation of aqueous molecule chains

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 161(9)

Published: Sept. 4, 2024

Understanding how external electric fields (EFs) impact the properties of aqueous molecules is crucial for various applications in chemistry, biology, and engineering. In this paper, we present a study utilizing molecular dynamics simulation to explore direct-current (DC) alternative-current (AC) EFs affect hydrophobic (n-triacontane) hydrophilic (PEG-10) oligomer chains. Through machine learning approach, extract 2-dimensional free energy (FE) landscape these molecules, revealing that modulate FE favor stretched configurations enhance alignment chain with field. Our observations indicate DC have more prominent on modulation compared AC stronger effect chains than oligomers. We analyze orientation water dipole moments hydrogen bonds, finding align induce directional bond networks, forming 1D structures. This favors configuration studied oligomers simultaneously, as it minimizes disruption research deepens our understanding mechanisms by which could guide broader application control other such proteins or biomolecules.

Language: Английский

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Classes/types of polymers used in oral delivery (natural, semisynthetic, synthetic), their chemical structure and general functionalities

Elsevier eBooks, Journal Year: 2024, Volume and Issue: unknown, P. 263 - 333

Published: Oct. 4, 2024

Language: Английский

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Molecular Dynamics Study of the Green Solvent Polyethylene Glycol with Water Impurities

Molecules, Journal Year: 2024, Volume and Issue: 29(9), P. 2070 - 2070

Published: April 30, 2024

Polyethylene glycol (PEG) is one of the environmentally benign solvent options for green chemistry. It readily absorbs water when exposed to atmosphere. The Molecular Dynamics (MD) simulations PEG200, a commercial mixture low molecular weight polyethyelene oligomers, as well di-, tetra-, and hexaethylene are presented study effect added impurities up fraction 0.020, which covers typical range due absorption from Each system was simulated total four times using different combinations two force fields (SPC/E TIP4P/2005) PEG oligomer (OPLS-AA modified OPLS-AA). observed trends in effects addition were qualitatively quite robust with respect these field showed that does not aggregate but forms hydrogen bonds at most between molecules. In general, causes overall either no or very small nuanced simulation results. Specifically, obtained RDFs mostly identical regardless content. reduces bonding interactions it competes oligomers. loss intramolecular part compensated by oligomers switching inter- bonding. interplay competing leads presence shallow extrema dependencies densities, viscosities, self-diffusion coefficients, contrast experimental measurements, show monotonous dependencies. However, magnitude thus confirm experimentally insensitivity physical properties impurities.

Language: Английский

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Molecular insights into the interactions between PEG carriers and drug molecules from Celastrus hindsii: a multi-scale simulation study

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: July 22, 2024

Efficient drug delivery is crucial for the creation of effective pharmaceutical treatments, and polyethylene glycol (PEG) carriers have been emerged as promising candidates this purpose due to their bio-compatibility, enhancement solubility, stability. In study, we utilized molecular simulations examine interactions between PEG selected molecules extracted from Celastrus hindsii: Hindsiilactone A, Hindsiiquinoflavan B, Maytenfolone Celasdin B. The provided detailed insights into binding affinity, stability, structural properties these when complexed with carriers. A multi-scale approach combining density functional theory (DFT), extended tight-binding (xTB), dynamics (MD) was conducted investigate both unbound bound states PEG/drug systems. results DFT xTB calculations revealed that complex has an unfavorable free energy, primarily negative contributions delta solvation energy entropy. MD more in water solutions. By integrating findings simulations, a comprehensive picture systems were obtained. This information valuable understanding mechanisms governing drugs PEG-based platforms, it contributes rational design optimization

Language: Английский

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NMR and MD Simulations of Non-Ionic Surfactants

Molecules, Journal Year: 2025, Volume and Issue: 30(2), P. 309 - 309

Published: Jan. 14, 2025

Non-ionic surfactants are an important solvent in the field of green chemistry with tremendous application potential. Understanding their phase properties bulk or confined environments is high commercial value. In recent years, combination molecular dynamics (MD) simulations multinuclear solid-state NMR spectroscopy and calorimetric techniques has evolved into most powerful tool for investigation. Showing examples from our groups, present review demonstrates power versatility this approach, which can handle both small model-surfactants like octanol large technical polyethylene glycol (PEG) mixtures reveals otherwise unobtainable knowledge about behavior underlying arrangements.

Language: Английский

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ih-RIDME: a pulse EPR experiment to probe the heterogeneous nuclear environment

Magnetic Resonance, Journal Year: 2025, Volume and Issue: 6(1), P. 93 - 112

Published: March 10, 2025

Abstract. The intermolecular hyperfine relaxation-induced dipolar modulation enhancement experiment (ih-RIDME) is a pulse electron paramagnetic resonance (EPR) that can be used to probe the properties of nuclear spin bath in vicinity an unpaired electron. underlying mechanism spectral diffusion during mixing block. A quantitative description kinetics being applied establish ih-RIDME data model allows one extend this method systems with heterogeneous arrangements assuming distribution local densities. heterogeneity stem from solvent or intrinsic nuclei structurally flexible (macro)molecule. Therefore, fitted function further serve as for characterization, quantification and structure-based analysis. Here, we present detailed introduction principles application systems. We discuss resolution, determination parameters influence noise experimental data. demonstrate spin-labelled macromolecule unstructured domains. proton densities was reproduced help conformational ensemble generated using Monte Carlo approach. Finally, several sequences exploiting HYperfine Spectral Diffusion Echo MOdulatioN (HYSDEMON) effect improved signal-to-noise ratio.

Language: Английский

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