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

ACS Sustainable Chemistry & Engineering, Год журнала: 2024, Номер 12(13), С. 5343 - 5355

Опубликована: Март 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.

Язык: Английский

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

ChemSusChem, Год журнала: 2024, Номер unknown

Опубликована: Июнь 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.

Язык: Английский

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Thermophysical properties of polyethylene glycol oligomers via molecular dynamics simulations

RSC Advances, Год журнала: 2024, Номер 14(38), С. 28125 - 28137

Опубликована: Янв. 1, 2024

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

Язык: Английский

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

Magnetic Resonance, Год журнала: 2025, Номер 6(1), С. 93 - 112

Опубликована: Март 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.

Язык: Английский

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

Journal of Molecular Liquids, Год журнала: 2024, Номер 410, С. 125568 - 125568

Опубликована: Июль 18, 2024

Язык: Английский

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

Molecules, Год журнала: 2024, Номер 29(9), С. 2070 - 2070

Опубликована: Апрель 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.

Язык: Английский

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Electric field modulated configuration and orientation of aqueous molecule chains

The Journal of Chemical Physics, Год журнала: 2024, Номер 161(9)

Опубликована: Сен. 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.

Язык: Английский

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

Elsevier eBooks, Год журнала: 2024, Номер unknown, С. 263 - 333

Опубликована: Окт. 4, 2024

Язык: 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, Год журнала: 2024, Номер 14(1)

Опубликована: Июль 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

Язык: Английский

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Structures and Dynamics of Complex Guest Molecules in Confinement, Revealed by Solid-State NMR, Molecular Dynamics, and Calorimetry

Molecules, Год журнала: 2024, Номер 29(7), С. 1669 - 1669

Опубликована: Апрель 8, 2024

This review gives an overview of current trends in the investigation confined molecules such as water, small and higher alcohols, carbonic acids, ethylene glycol, non-ionic surfactants, polyethylene glycol or Triton-X, guest neat functionalized mesoporous silica materials employing solid-state NMR spectroscopy, supported by calorimetry molecular dynamics simulations. The combination steric interactions, hydrogen bonds, hydrophobic hydrophilic interactions results a fascinating phase behavior confinement. Combining relaxometry, DNP hyperpolarization, simulations, general physicochemical techniques, it is possible to monitor these gain deep insights into this underlying arrangements. In many cases, competition between bonding electrostatic polar non-polar moieties guests host leads formation ordered structures, despite cramped surroundings inside pores.

Язык: Английский

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