The study of structure and interactions of glucose-based natural deep eutectic solvents by molecular dynamics simulation

The binary mixtures of choline chloride and a series of fatty acids such as Caprylic acid (C8), Capric acid (C10), Lauric acid (C12), Myristic acid ( 14), and Palmitic acid (C16) have been prepared. The structural and dynamical properties of the eutectic mixture with the constant molar ratio of Ch + Cl À : FAs = 1 : 1 was evaluated at 353 K. To analyze the intermolecular interactions in the binary mixtures, the 100 ns MD simulation was implemented using the NPT ensemble. The structure and properties of the binary mixtures were investigated to understand their molecular interactions. The results confirmed that the interaction between chloride ions and fatty acids has played an important role in interrupting the main interaction between the acids in the pure state. However, Interactions between chloride anion and the hydroxyl group of cations are more weakened in the presence of FAs with a shorter chain length. It is well known that there is a similar relationship between the intermolecular interactions and dynamics properties in distinctive structures of DES. Therefore, the other theme of this study is exploring the possible effect of intermolecular interactions on the self-diffusion coefficients of species and determining the fatty acids that have stronger interactions with choline chloride salt to form the eutectic solvents. The diffusion coefficient of species was calculated by Einstein's equations. The results of dynamics properties showed the strong Hydrogen bonding network of the binary mixture of Caprylic acid and Choline chloride strongly affects molecular migrations.

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“…t+τ, respectively [18] . The reorientation of the HA−OA bond vectors of the binary mixtures is shown in Figure 8b.…”

Section: Resultsmentioning

confidence: 99%

“…where ãi t ð Þand ãi ðt þ tÞare a vector selected on a molecule in step t and at the later time t + τ, respectively. [18] The reorientation of the HAÀ OA bond vectors of the binary mixtures is shown in Figure 8b. VRD of the HAÀ OA bond in Palmitic acid is considerably faster than…”

Section: Dipole Moment and Molecules Reorientationmentioning

confidence: 99%

Using Molecular Dynamics Simulations to Understand the Effect of Fatty Acids Chain Length on Structural and Dynamic Properties of Deep Eutectic Solvents Based on Choline Chloride and Fatty Acids

et al. 2022

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“…The atom parameters in glucose molecules and montmorillonite clays were represented by CHARMM36 and CLAYFF force fields, respectively, which have been used in previous MD studies with good results. , The atom charges of the montmorillonite edge surfaces were tuned as in previous MD studies . The parameters of the grafted OH groups were expressed using the CLAYFF-MOH force field .…”

Section: Simulation Models and Methodsmentioning

confidence: 99%

Effect of Glucose on CH₄ Hydrate Formation in Clay Nanopores and Bulk Solution: Insights from Microsecond Molecular Dynamics Simulations

Mi,

He,

Jiang

et al. 2024

ACS Sustainable Chem. Eng.

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A microscopic insight into the formation and growth of CH 4 hydrate in glucose solution is vital to understand the accumulation of natural gas hydrate resources and develop hydrate-based technologies. Herein, microsecond MD simulations have been performed to investigate the formation and growth of CH 4 hydrate in glucose solution inside and outside of the montmorillonite nanopore to examine the effects of glucose concentration and salt ions. Simulation results indicate that glucose molecules inhibit the growth and formation of CH 4 hydrate by controlling the size of the CH 4 nanobubbles. Specifically, glucose molecules adsorb H 2 O and Na + and repel CH 4 , thus greatly promoting nanobubble formation and inhibiting hydrate formation. Glucose molecules adsorbed on nanobubble surfaces hinder nanobubble decomposition and inhibit hydrate growth. The higher the glucose concentration, the more unfavorable the hydrate formation. Furthermore, ions and glucose can construct abnormal cages and can also adsorb on hydrate surfaces by forming hydrogen bonds with the water in hydrate solids. These ions and glucose will pose challenges to the subsequent solid−liquid separation in hydrate-based applications. These molecular insights are of scientific and engineering significance to sustainable chemistry related to exploitation of natural gas hydrate and hydrate-based technologies, e.g., seawater desalination and juice concentration.

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“…The VRD(τ) is often defined as the normalized sum over the dot product between the vector at some time t, , and the same vector at some later time t + τ, for all starting times t 29 . To examine the reorientation of vectors, we have chosen the following bond vector.…”

Section: Methodsmentioning

confidence: 99%

Investigation the effect of water addition on intermolecular interactions of fatty acids-based deep eutectic solvents by molecular dynamics simulations

Pour

Sardroodi

Ebrahimzadeh

et al. 2023

Sci Rep

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In this work, we focused on the interaction between hydrogen bond acceptor (HBA) and hydrogen bond doner (HBD) in the binary mixtures. The results showed that Cl− anion plays a key role in the formation of DESs. Also, the structural stability of deep eutectic solvents based on fatty acids (FAs) and choline chloride (Ch+Cl−) at different ratios was investigated in water using molecular dynamics simulations. We observed that the interaction between the chloride anion and the hydroxyl group of the cation leads to the transition of HBA to the water-rich phase. These atomic sites have important rule in the stability of the eutectic mixtures based on FAs and Cl− anion. However, it seems that the binary mixtures with the mole percent at 30% of [Ch+Cl−] and 70% of FAs have more stability than other ratios.

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The study of structure and interactions of glucose-based natural deep eutectic solvents by molecular dynamics simulation

Cited by 13 publications

References 33 publications

Using Molecular Dynamics Simulations to Understand the Effect of Fatty Acids Chain Length on Structural and Dynamic Properties of Deep Eutectic Solvents Based on Choline Chloride and Fatty Acids

Using Molecular Dynamics Simulations to Understand the Effect of Fatty Acids Chain Length on Structural and Dynamic Properties of Deep Eutectic Solvents Based on Choline Chloride and Fatty Acids

Effect of Glucose on CH₄ Hydrate Formation in Clay Nanopores and Bulk Solution: Insights from Microsecond Molecular Dynamics Simulations

Investigation the effect of water addition on intermolecular interactions of fatty acids-based deep eutectic solvents by molecular dynamics simulations

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The study of structure and interactions of glucose-based natural deep eutectic solvents by molecular dynamics simulation

Cited by 13 publications

References 33 publications

Using Molecular Dynamics Simulations to Understand the Effect of Fatty Acids Chain Length on Structural and Dynamic Properties of Deep Eutectic Solvents Based on Choline Chloride and Fatty Acids

Using Molecular Dynamics Simulations to Understand the Effect of Fatty Acids Chain Length on Structural and Dynamic Properties of Deep Eutectic Solvents Based on Choline Chloride and Fatty Acids

Effect of Glucose on CH4 Hydrate Formation in Clay Nanopores and Bulk Solution: Insights from Microsecond Molecular Dynamics Simulations

Investigation the effect of water addition on intermolecular interactions of fatty acids-based deep eutectic solvents by molecular dynamics simulations

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Effect of Glucose on CH₄ Hydrate Formation in Clay Nanopores and Bulk Solution: Insights from Microsecond Molecular Dynamics Simulations