A Quantitative Structure Tribo-Ability Relationship Model for Predicting the Antiwear Properties of Ionic Liquids as Lubricant Additives in Dimethyl Sulfoxide

2020 ◽  
Vol 142 (10) ◽  
Author(s):  
Jiang Zhao ◽  
Xinlei Gao ◽  
Tao Chen ◽  
Tingting Wang ◽  
Yang Li
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Dimethyl Sulfoxide ◽  
Structural Parameters ◽  
Structural Parameter ◽  
Quantitative Structure ◽  
Prediction Ability ◽  
Relationship Model ◽  
Antiwear Properties

Abstract The structural parameters of 23 ionic liquids were calculated by the Hartree–Fock ab initio method. The relationship between the antiwear properties of ionic liquids dissolved in dimethyl sulfoxide and the structural parameters of the ionic liquids was studied using multiple linear regression analysis. A quantitative structure tribo-ability relationship model with good fitting and prediction ability was established. The results show that entropy is the most important structural parameter affecting the antiwear performance of ionic liquid-dimethyl sulfoxide systems. The entropy of the ionic liquid is related to the hydrogen bonding in the system, and an orderly arrangement of this hydrogen bonding is beneficial in terms of improving antiwear performance.

Computational analysis of the effect of [Tea][Ms] and [Tea][H2PO4] ionic liquids on the structure and stability of Aβ(17–42) amyloid fibrils

2021 ◽  
Vol 23 (11) ◽  
pp. 6695-6709
Author(s):  
D. Gobbo ◽  
A. Cavalli ◽  
P. Ballone ◽  
A. Benedetto
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Liquid Water ◽  
Computational Analysis ◽  
Amyloid Fibrils ◽  
Aβ Peptides ◽  
Structure And Stability ◽  
Water Solutions ◽  
Kinetics Of

Tight coordination of peptides by organic anions driven by hydrogen bonding affects the fibrillation kinetics of Aβ peptides in ionic liquid/water solutions.

Ionic Liquids as Novel Solvent Additives to Separate Peptides

2006 ◽  
Vol 61 (11-12) ◽  
pp. 827-832 ◽  
Author(s):  
Tomasz Bączek ◽  
Barbara Sparzak
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Thin Layer ◽  
Mobile Phase ◽  
Analytical Approach ◽  
Quantitative Structure ◽  
Methyl Sulfate ◽  
Liquid Content ◽  
Structure Retention ◽  
Layer Chromatography

Abstract A novel analytical approach involving the addition of an ionic liquid into the mobile phase of the thin-layer chromatography (TLC) system during the optimization of chromatographic separation of peptides was demonstrated. Different behavior of peptides in the TLC sytem was observed after the addition of 1,3-dimethylimidazolium methyl sulfate to the eluent in comparison to the system without the ionic liquid. The objective of the work was to study the effect of the addition of different contents of ionic liquid to the mobile phase comprising mostly water and to observe the behavior of peptides’ retention. The potential usefulness of environmentally friendly ionic liquids for the optimization of separation of peptides was demonstrated. An increase of Rf values was observed with increasing the ionic liquid content in the mobile phase. The benefits of the used approach were related to the separation achieved. Finally, quantitative structure-retention relationships (QSRR) were used for the studies on the predictions of peptides’ retention in the TLC systems with the addition of ionic liquid in terms of the predictions performed recently in HPLC systems.

The effect of introducing an ether group into an imidazolium-based ionic liquid in binary mixtures with DMSO

2020 ◽  
Vol 22 (27) ◽  
pp. 15734-15742 ◽  
Author(s):  
Yu Zhou ◽  
Xianzhen Xu ◽  
Zonghua Wang ◽  
Shida Gong ◽  
Hong Chen ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Dimethyl Sulfoxide ◽  
Binary Mixtures ◽  
Ether Group ◽  
Hydrogen Bonding Interactions

Combined DFT and FTIR investigations reveal interesting hydrogen bonding interactions between dimethyl sulfoxide and an ether-functionalized imidazolium-based ionic liquid.

scholarly journals Synthesis of the symmetrical methylene diesters from carboxylic ionic liquids

2017 ◽  
Vol 95 (7) ◽  
pp. 744-750 ◽  
Author(s):  
D. Gómora-Herrera ◽  
I.V. Lijanova ◽  
O. Olivares-Xometl ◽  
A. Toscano ◽  
N.V. Likhanova
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Hydrogen Atom ◽  
Crystal Packing ◽  
Spectroscopic Techniques ◽  
Amine Group ◽  
Carboxylic Group ◽  
Microwave Reactor ◽  
Trimer Formation

The reaction between carboxylic ionic liquids and dichloromethane, which provokes the formation of symmetrical methylene diesters, was carried out. The synthesis of these ionic liquid compounds was carried out in a microwave reactor, and the characterization by spectroscopic techniques of methylene diesters (methylene di-2-furoate, methylene di-2-picolinate, methylene dianthranilate, and methylene dioleate) is described and the crystal structures discussed. The crystal packing of methylene dianthranilate is characterized by trimer formation due to hydrogen bonding via interactions between the hydrogen atom of the primary amine group and the oxygen of the carboxylic group.

Understanding the role of hydrogen bonding in Brønsted acidic ionic liquid-catalyzed transesterification: a combined theoretical and experimental investigation

2016 ◽  
Vol 18 (48) ◽  
pp. 32723-32734 ◽  
Author(s):  
Kaixin Li ◽  
Yibo Yan ◽  
Jun Zhao ◽  
Junxi Lei ◽  
Xinli Jia ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Catalytic Activity ◽  
Ionic Liquids ◽  
Acidic Ionic Liquid ◽  
Brønsted Acidic Ionic Liquid ◽  
Acidic Ionic Liquids ◽  
Hydrogen Bonding Networks

The intra- and inter-hydrogen bonding networks that govern the catalytic activity of Brønsted acidic ionic liquids were identified.

scholarly journals Cellulose Dissolution in Mixtures of Ionic Liquids and Dimethyl Sulfoxide: A Quantitative Assessment of the Relative Importance of Temperature and Composition of the Binary Solvent

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5975
Author(s):  
Marcella T. Dignani ◽  
Thaís A. Bioni ◽  
Thiago R. L. C. Paixão ◽  
Omar A. El Seoud
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Statistical Model ◽  
Dimethyl Sulfoxide ◽  
Mass Fraction ◽  
Quantitative Assessment ◽  
Binary Solvent ◽  
Relative Importance ◽  
Cellulose Dissolution ◽  
Dissolution Efficiency

We studied the dissolution of microcrystalline cellulose (MCC) in binary mixtures of dimethyl sulfoxide (DMSO) and the ionic liquids: allylbenzyldimethylammonium acetate; 1-(2-methoxyethyl)-3-methylimidazolium acetate; 1,8-diazabicyclo [5.4.0]undec-7-ene-8-ium acetate; tetramethylguanidinium acetate. Using chemometrics, we determined the dependence of the mass fraction (in %) of dissolved cellulose (MCC-m%) on the temperature, T = 40, 60, and 80 °C, and the mole fraction of DMSO, χDMSO = 0.4, 0.6, and 0.8. We derived equations that quantified the dependence of MCC-m% on T and χDMSO. Cellulose dissolution increased as a function of increasing both variables; the contribution of χDMSO was larger than that of T in some cases. Solvent empirical polarity was qualitatively employed to rationalize the cellulose dissolution efficiency of the solvent. Using the solvatochromic probe 2,6-dichloro-4-(2,4,6-triphenylpyridinium-1-yl)phenolate (WB), we calculated the empirical polarity ET(WB) of cellobiose (a model for MCC) in ionic liquid (IL)–DMSO mixtures. The ET(WB) correlated perfectly with T (fixed χDMSO) and with χDMSO (fixed T). These results show that there is ground for using medium empirical polarity to assess cellulose dissolution efficiency. We calculated values of MCC-m% under conditions other than those employed to generate the statistical model and determined the corresponding MCC-m% experimentally. The excellent agreement between both values shows the robustness of the statistical model and the usefulness of our approach to predict cellulose dissolution, thus saving time, labor, and material.

Hydrogen Bonding Interactions between a Representative Pyridinium-Based Ionic Liquid [BuPy][BF4] and Water/Dimethyl Sulfoxide

2010 ◽  
Vol 114 (26) ◽  
pp. 8689-8700 ◽  
Author(s):  
Nan-Nan Wang ◽  
Qing-Guo Zhang ◽  
Fu-Gen Wu ◽  
Qing-Zhong Li ◽  
Zhi-Wu Yu
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Dimethyl Sulfoxide ◽  
Hydrogen Bonding Interactions

scholarly journals Two-Dimensional FTIR as a Tool to Study the Chemical Interactions within Cellulose-Ionic Liquid Solutions

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Kalyani Kathirgamanathan ◽  
Warren J. Grigsby ◽  
Jafar Al-Hakkak ◽  
Neil R. Edmonds
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Network Structure ◽  
Solution Viscosity ◽  
Two Dimensional ◽  
Ambient Temperatures ◽  
Heating And Cooling ◽  
Solution Rheology ◽  
Higher Temperature

In this study two-dimensional FTIR analysis was applied to understand the temperature effects on processing cellulose solutions in imidazolium-based ionic liquids. Analysis of the imidazolium ionνC2–H peak revealed hydrogen bonding within cellulose solutions to be dynamic on heating and cooling. The extent of hydrogen bonding was stronger on heating, consistent with greater ion mobility at higher temperature when the ionic liquid network structure is broken. At ambient temperatures a blue shiftedνC2–H peak was indicative of greater cation-anion interactions, consistent with the ionic liquid network structure. Both cellulose and water further impact the extent of hydrogen bonding in these solutions. The FTIR spectral changes appeared gradual with temperature and contrast shear induced rheology changes which were observed on heating above 70°C and cooling below 40°C. The influence of cellulose on solution viscosity was not distinguished on initial heating as the ionic liquid network structure dominates rheology behaviour. On cooling, the quantity of cellulose has a greater influence on solution rheology. Outcomes suggest processing cellulose in ionic liquids above 40°C and to reduce the impacts of cation-anion effects and enhance solubilisation, processing should be done at 70°C.

Sign in / Sign up

Export Citation Format

Share Document