Breaking Of Hydrogen Bonds Research Articles

Study on effect of magnetization on wetting characteristics of water with different ions to coal dust

Coal dust is a significant problem in underground coal mining, and more economical and effective methods are needed to control coal dust. Magnetized water dust removal technology is considered to be an effective method to solve the problem of high concentration dust. In order to further understand the role of ions in magnetic fields in water, the optimal magnetic field parameters for solutions containing various ions were determined by surface tension and contact angle measurements. The wettability experiments have shown that the optimal magnetization effect can be obtained by placing NaCl solution with the concentration of 0.04 mol/L in the 150mT magnetic field for 120 s at room temperature. Subsequently, the influence of various ions in water on the wettability of coal was investigated using a combination of FTIR testing and Zeta potential experiments. The results showed that the order of the influence intensity of different ions on the wettability of water was Na+ > Mg2+ > Ca2+ when the Cl– content was 0.04 mol/l, and Cl– > CO32– > SO42– when the Na+ content was 0.04 mol/L. Furthermore, Lorentz forces can influence various ions, accelerating their migration and enhancing their accessibility to water clusters. Different ions exert force on the dipoles within water molecules, which can promote or suppress hydrogen bond cleavage. When the number of hydrogen bond breaks rises, it leads to an increase in the wetting properties of the solution. The research findings provide a theoretical foundation for the use of magnetization technology in dust suppression with mist spray in underground coal mines.

A Molecular Dynamics Analysis of the Thickness and Adhesion Characteristics of the Quasi-Liquid Layer at the Asphalt-Ice Interface.

The quasi-liquid layer (QLL), a microstructure located between ice and an adhering substrate, is critical in generating capillary pressure, which in turn influences ice adhesion behavior. This study employed molecular dynamics (MD) methods to obtain QLL thickness and utilized these measurements to estimate the adhesive strength between ice and asphalt. The research involved constructing an ice-QLL-asphalt MD model, encompassing four asphalt types and five temperature ranges from 250 K to 270 K. The QLL thickness was determined for various asphalts and temperatures using the tetrahedral order parameter gradient. Additionally, capillary pressure was calculated based on the QLL thickness and other geometric parameters obtained from the MD analysis. These findings were then compared with ice adhesion strength data acquired from pull-off tests. The results indicate that QLL thickness varies with different asphalt types and increases with temperature. At a constant temperature, the QLL thickness decreases in the order of the basal plane, primary prism plane, and secondary prism plane. Furthermore, the adhesion strength of the QLL diminishes as the temperature rises, attributed to the disruption of hydrogen bonds at lower temperatures. The greater the polarity of the asphalt's interface molecules, the stronger the adhesion strength and binding free energy. The MD simulations of the asphalt-ice interface offer insights into the atomic-scale adhesive properties of this interface, contributing to the enhancement in QLL property prediction and calibration at larger scales.

Efficient Extraction of Sericin Protein from Mulberry and Non‐Mulberry Silk Fibers: Utilizing Aqueous Ionic Liquid Solutions as Green Solvents

AbstractProtein extraction from silk is a unique area of research and the foremost need is the efficient extraction of the silk proteins namely fibroin and sericin from the silk fibres, which is conventionally done using chemicals. In this work, we show that Ionic liquids (ILs) can be employed as a green and alternative method for degumming sericin from both mulberry (B. mori) and non‐mulberry (A. assamensis and P. ricini) silk. Six different ILs with varying tail lengths were studied for their degumming efficiencies. The interaction between silk proteins and IL ions involves a complex ionic disruption of hydrogen bonds, non‐polar interactions, and electrostatic effects. We have found that 1‐Butyl‐3‐methylimidazolium chloride (BMIM.Cl), 1‐ethyl‐3‐methylimidazolium tetrafluoroborate (EMIM.BF4) and Tetraethylammonium bromide (TEAB) bring in higher weight loss % in silk fibres compared to other ILs, indicating that it can be used in better sericin removal without significant damage to the silk fibre. TEAB emerged as a potential candidate for sericin extraction due to its promotion of protein destabilization. Additionally, no drastic changes in the structure of the extracted silk protein sericin were observed, as evident from the FTIR spectra and SEM images. This work highlights for the first time, the use of ILs for extraction of non‐mulberry silk sericin and also proves that ILs can be a potential green solvent for sericin extraction.

The conformational dynamics of Hepatitis C Virus E2 glycoprotein with the increasing number of N-glycosylation unraveled by molecular dynamics simulations

The Hepatitis C Virus (HCV), responsible for causing hepatitis and a significant contributor to liver disorders, presents a challenge for treatment due to its high genetic variability. Despite efforts, there is still no effective medication available for this virus. One of the promising targets for drug development involves targeting glycoprotein E2. However, our understanding of the dynamic behavior of E2 and its associated glycans remains limited. In this study, we investigated the dynamic characteristics of E2 with varying degrees of glycosylation using all-atom molecular dynamics simulations. We also explored glycan’s interactions with the protein and among themselves. An overall increase in correlation between the vital protein regions was observed with an increase in glycan number. The protein dynamics is followed by the analysis of glycan dynamics, where the flexibility of the individual glycans was analyzed in their free and bound state, which revealed a decrease in their fluctuation in some cases. Furthermore, we generated the free energy landscape of individual N-glycan linkages in both free and bound states and observed both increases and decreases in flexibility, which can be attributed to the formation and breakage of hydrogen bonds with amino acids. Finally, we found that for a high glycosylation system, glycans interact with glycoprotein and form hydrogen bonds among themselves. Moreover, the hydrogen bond profiles of a given glycan can vary when influenced by other glycans. In summary, our study provides valuable insights into the dynamics of the core region of HCV E2 glycoprotein and its associated glycans. Communicated by Ramaswamy H. Sarma

Facile preparation of anatase coated nanofiber mats for multifaceted water treatment

Access to and availability of freshwater is increasingly important as the World’s population grows and pollution threatens freshwater resources providing an underlying impetus to explore efficient and environmentally friendly water treatment technologies targeting seawater, industrial wastewater and domestic sewage. By embedding SiO2 in blow spun polyacrylonitrile (PAN) fibers that after peroxidation form a flexible nonwoven mat (SiO2@PNMs) and subsequent carbonization of the PAN and hydrolysis of TiO2 onto the SiO2 nanoparticles (TiO2/SiO2@CNMs), a multifunctional solar evaporator within the fields of photothermal conversion, catalytic degradation, desalination and disinfection is obtained. The sunlight light absorption is above 90 % and due to disruption of inter-water hydrogen bonds and the ability to evaporate through the sides of the nonwoven mat, the evaporation rate of 1.71 kg m-2h−1 exceeds the theoretically considered maximum at an energy conversion efficiency of 92.1 %. The evaporation rate remains stable through a 40-day cycle and the evaporation rate is unaffected by addition of NaCl in concentrations up to 20 % due to salt diffusion and pumping through the porous nonwoven structure demonstrating. anti-salt, anti-fouling and self-cleaning ability. In addition to the solar-driven water evaporation process, the photocatalytic properties of the anatase TiO2 crystals combined with the conducting effect of the carbon fibers trap photogenerated electrons and retard electron-hole complexation to maintain the release of reactive oxygen species to decompose organic dyes and inactivate bacteria in the water source. This multifunctional nanofiber mats provide a simple and sustainable avenue for the production of fresh water, and has potential application in desalination of seawater and purification of printing and dyeing wastewater.

Sono-assembly of ellagic acid into nanostructures significantly enhances aqueous solubility and bioavailability

IntroductionEllagic acid (EA), commonly found in foods, offers significant health benefits in combating chronic diseases. However, its therapeutic potential is hindered by its extremely poor solubility and bioavailability. MethodIn this study, EA nanoparticles (EA NPs) were produced using a sono-assembly method, without additional agents. ResultsEA NPs exhibited stick-like nanoparticle structures with an average size of 147.3 ± 0.73 nm. EA NPs likely adopt a tunnel-type solvate structure, with 4 water participating in disruption of intramolecular hydrogen bonds in EA and establishment of intermolecular hydrogen bonds between EAs. Importantly, EA NPs exhibited remarkable enhancements in water solubility, with 120.7-fold increase in water, and 97.8-fold increase in pH 6.8 buffer. Moreover, ex vivo intestinal permeability studies demonstrated significant improvements (P < 0.5). These findings were further supported by in vivo pharmacokinetic studies, where EA NPs significantly enhanced the relative bioavailability of EA by 4.69 times.

Trehalose in Trace Quantities as a Multifunctional Electrolyte Additive for Highly Reversible Zinc Metal Anodes.

The unsatisfactory performance of Zn metal anodes significantly impedes the commercial application of aqueous zinc-ion batteries (AZIBs). Herein, we introduce a trace amount of a multifunctional trehalose additive to enhance the stability and reversibility of Zn metal anodes. The trehalose additive exhibits a stronger Zn2+ ion affinity due to abundant lone-pair electrons, disrupting hydrogen bonds in H2O, regulating solvation structures, and tuning the Zn-electrolyte interface. Consequently, the Zn metal anode demonstrates a remarkable Coulombic efficiency of 99.80% and a cycle stability exceeding 4500 h at 1 mA cm-2. Even under stringent conditions of 10 mA cm-2, the Zn metal anode maintains a cumulative capacity of 2500 mA h cm-2 without a short circuit. Furthermore, Zn//Zn symmetric batteries exhibit excellent low-temperature cycle performance (over 400 h at -10 °C). As a proof of concept, assembled Zn//NH4V4O10 and Zn//MnO2 pouch cells demonstrate an improved electrochemical performance. This work presents an electrolyte additive strategy for achieving stable zinc anode operation in AZIBs.

Unfolding of protein using MoS2/SnS2 heterostructure for nanopore-based sequencing

Protein sequencing is crucial for understanding the complex mechanisms driving biological functions. However, proteins are usually folded in their native state and the mechanism of fast protein conformation transitions still remains unclear, which make protein sequencing challenging. Molecular dynamics simulations with accurate force field are now able to observe the entire folding/unfolding process, providing valuable insights into protein folding mechanisms. Given that proteins can be unfolded, nanopore technology shows great potential for protein sequencing. In this study, we proposed to use MoS2/SnS2 heterostructures to firstly unfold proteins and then detect them by a nanopore in the heterostructural membrane. All-atom molecular dynamics simulations performed in this work provided rich atomic-level information for a comprehensive understanding of protein unfolding process and mechanism on the MoS2/SnS2 heterostructure, it was found that the strong binding of protein to SnS2 nanostripe and hydrogen bond breaking were the main reasons for unfolding the protein on the heterostructure. After the protein was fully unfolded, it was restrained on the nanostripe because of the affinity of protein to the SnS2 nanostripe. Thus by integrating the proposed unfolding technique with nanopore technology, detection of linear unfolded peptide was realized in this work, allowing for the identification of protein components, which is essential for sequencing proteins in the near future.

Dual green hemostatic sponges constructed by collagen fibers disintegrated from Halocynthia roretzi by a shortcut method

Recently, biomacromolecules have received considerable attention in hemostatic materials. Collagen, an ideal candidate for hemostatic sponges due to its involvement in the clotting process, has been facing challenges in extraction from raw materials, which is time-consuming, expensive, and limited by cultural and religious restrictions associated with traditional livestock and poultry sources. To address these issues, this study explored a new shortcut method that using wild Halocynthia roretzi (HR), a marine fouling organism, as a raw material for developing HR collagen fiber sponge (HRCFs), which employed urea to disrupt hydrogen bonds between collagen fiber aggregates. This method simplifies traditional complex manufacturing processes while utilized marine waste, thus achieving dual green in terms of raw materials and manufacturing processes. FTIR results confirmed that the natural triple-helical structure of collagen was preserved. HRCFs exhibit a blood absorption ratio of 2000–3500 %, attributed to their microporous structure, as demonstrated by kinetic studies following a capillary model. Remarkably, the cytotoxicity and hemolysis ratio of HRCFs are negligible. Furthermore, during in vivo hemostasis tests using rabbit ear and kidney models, HRCFs significantly reduce blood loss and shorten hemostasis time compared to commercial gelatin sponge and gauze, benefiting from the capillary effect and collagen's coagulation activity. This study provides new insights into the design of collagen-based hemostatic biomaterials, especially in terms of both raw material and green manufacturing processes.

Extraction of collagen from bovine tannery solid waste preserving original conformation via radical initiation and hydrogen bond reformation

IL-SDR process achieves rapid dissolution and recovery of collagen from tannery solid waste via free radical and hydrogen bond disruption, while the main solvent is recyclable.

Structural and sorption characteristics of an aerogel composite material loaded with flufenamic acid: insights from MAS NMR and high-pressure NOESY studies.

The structural and sorption characteristics of a composite material consisting of a silica aerogel loaded with flufenamic acid were investigated using a variety of nuclear magnetic resonance techniques. The composite structure was analyzed using magic angle spinning nuclear magnetic resonance (MAS NMR) spectroscopy, which revealed significant interactions between the aerogel matrix and the FFA molecules. Solid-state 29Si NMR provided insights into the aerogel's stability, while 1H and 13C NMR confirmed the presence of FFA in the matrix, with signals from FFA molecules observed alongside tetraethoxysilane (TEOS) groups. Ethanol-induced desorption of FFA led to narrowed spectral lines, suggesting the breaking of intermolecular hydrogen bonds. 19F MAS NMR spectra indicated changes in FFA local environments upon loading into AG pores. Evaluation of CO2 sorption characteristics using 13C NMR demonstrated a slower sorption rate for AG + FFA than that for pure AG, attributed to decreased pore volume. Furthermore, nuclear Overhauser effect spectroscopy (NOESY) was employed to explore the conformational behavior of FFA within the aerogel matrix. The results indicated a shift in conformer populations, particularly those related to the rotation of one cyclic fragment relative to the other. These findings provide insights into the structural and sorption characteristics of the AG + FFA composite, which are valuable for developing novel drug solid forms.

Multistimuli-responsive multicolor solid-state luminescence tuned by NH-dependent switchable hydrogen bonds.

Revealing the stimuli-responsive mechanism is the key to the accurate design of stimuli-responsive luminescent materials. We report herein the multistimuli-responsive multicolor solid-state luminescence of a new dicopper(I) complex [{Cu(bpmtzH)}2(μ-dppa)2](ClO4)2 (1), and the multistimuli-responsive mechanism is clarified by investigating its four different solvated compounds 1·2CH3COCH3·2H2O, 1·2DMSO·2H2O, 1·4CH3OH, and 1·4CH2Cl2. It is shown that luminescence mechanochromism is associated with the breakage of the hydrogen bonds of bmptzH-NH with counter-ions such as ClO4- induced by grinding, while luminescence vapochromism is attributable to the breaking and forming of hydrogen bonds of dppa-NH with solvents, such as acetone, dimethylsulfoxide, and methanol, caused by heating and vapor fuming. In addition, those results might provide new insights into the design and synthesis of multistimuli-responsive multicolor luminescent materials by using various structure-sensitive functional groups, such as distinct N-H ones, to construct switchable hydrogen bonds.

Tunneling splittings in the vibrationally excited states of water trimer.

Tunneling splitting (TS) patterns in vibrationally excited states of the water trimer are calculated, taking into account six tunneling pathways that describe the flips of free OH bonds and five bifurcation mechanisms that break and reform hydrogen bonds in the trimer ring. A tunneling matrix (TM) model is used to derive the energy shifts due to tunneling in terms of the six distinct TM elements in symbolic form. TM elements are calculated using the recently-developed modified WKB (Wentzel-Kramers-Brillouin) method in full dimensionality. Convergence was achieved for the lowest six excited vibrational modes. Bifurcation widths of the pseudorotational quartets are shown to be of comparable size to the ground-state widths, obtained using instanton theory, or increased for some particular modes of vibration. The largest increase is obtained for the excited out-of-phase flip of two adjacent water monomers with free OH bonds pointing in opposite directions relative to the ring plane. Bifurcation widths in (D2O)3 are found to be two orders of magnitude smaller than in (H2O)3. Geometrical arguments were used to explain the order of states in some TS multiplets in vibrationally excited water trimers.

Self-adhesive, stretchable waterborne polyurethane-based flexible film as wearable conformal strain sensor for motion and health monitoring

Wearable tensile strain sensors are of great importance in both motion monitoring and next-generation, personalized health diagnostics. The accuracy, reliability and stability of the signals obtained from these sensors are significantly dependent on the conformal contact between the flexible sensor and the skin surface. In this study, we have developed a flexible double-layer film as a wearable tensile strain sensor by a simple solution-blending method and a layer-by-layer spraying method. D-sorbitol was incorporated into a waterborne polyurethane (WPU) emulsion to enhance film adhesion, achieving a strength of 7.91 N/m, and to disrupt hydrogen bonds between the WPU chains. This disruption facilitates more straightforward conformational changes of the chains under stress, thereby substantially enhancing the mechanical flexibility of the film. The sensing layer was subsequently constructed by spraying silver microparticles, exhibiting extremely high sensitivity (gauge factor = 103.01) over a 19.3% strain range. This sensor can effectively monitor joint motions and subtle muscle movements as tensile strain sensors.

A thermally reversible injectable adhesive for intestinal tissue repair and anti-postoperative adhesion.

Intestine damage is an acute abdominal disease that usually requires emergency sealing. However, traditional surgical suture not only causes secondary damage to the injured tissue, but also results in adhesion with other tissues in the abdominal cavity. To this end, a thermally reversible injectable gelatin-based hydrogel adhesive (GTPC) is constructed by introducing transglutaminase (TGase) and proanthocyanidins (PCs) into a gelatin system. By reducing the catalytic activity of TGase, the density of covalent and hydrogen bond crosslinking in the hydrogel can be regulated to tune the sol-gel transition temperature of gelatin-based hydrogels above the physiological temperature (42 °C) without introducing any synthetic small molecules. The GTPC hydrogel exhibits good tissue adhesion, antioxidant, and antibacterial properties, which can effectively seal damaged intestinal tissues and regulate the microenvironment of the damaged site, promoting tissue repair and regeneration. Intriguingly, temperature-induced hydrogen bond disruption and reformation confer the hydrogel with asymmetric adhesion properties, preventing tissue adhesion when applied in vivo. Animal experiment outcomes reveal that the GTPC hydrogel can seal the damaged intestinal tissue firmly, accelerate tissue healing, and efficiently prevent postoperative adhesion.

Molecular Interaction Activities of Phenylephrine Hydrochloride with Aqueous System by using Physicochemical Properties at 298.15, 303.15, 308.15 and 313.15 K

Abstract: The solubilizing tendency of the phenylephrine hydrochloride (PHC) with water was supported by the intermolecular interaction (IMI). The effect of PHC concentration with water molecules on the interaction by using physicochemical properties (PCP) was investigated at 298.15, 303.15, 308.15 and 313.15 K. The PCP such as density (ρ, g cm -3 ), Apparent Molar Volume (Vϕ,cm 3 ·mol−1 ), viscosity (η, mPa.s), and surface tension (γ,mNm-1 ) of PHC in aqueous solution have been determined at 298.15, 303.15, 308.15 and 313.15 K. The PCP determine the state of intermolecular forces (IMF) between PHC and water (W). The concentration of PHC ranged from 0.02- 0.10 millimolar (mM) as a binary system in water. This study shows molecular interaction mechanism moderated through PCPs to assess state of IMF produced on PHC-Water interaction at 298.15, 303.15, 308.15 and 313.15 K which revealed that structural potential of PHC with water responsible for develop interaction. The PCP data confirms structural behavior of PHC with water for intermolecular interaction and increases with increasing concentration of PHC. The temperature dependent solubility determined at 298.15, 303.15, 308.15 and 313.15 K which indicates that on increasing temperature the significant change found in PCP. This is due to structure breaking effects of PHC with water furnished disruption of hydrogen bond (HB) in water and electrostatic interactions (EI).

Temperature response behavior of poly(1-vinyl-3-methylimidazole dimethyl phosphate-co-N-isopropylacrylamide) in aqueous and ester solutions driven by hydrogen bonding

A series of poly(1-vinyl-3-methylimidazole dimethyl phosphate-co-N-isopropylacrylamide) oligomers was synthesized by reversible addition-fragmentation chain transfer polymerization. The co-oligomers exhibited a pH-tunable lower critical solution temperature (LCST) phase transition in aqueous solutions. By changing the pH of the aqueous solution (HCI), the hydrogen bonding between the internal molecules of the co-oligomers and water molecules was weakened, which effectively reduced the cloud-point temperature. Poly(1-vinyl-3-methylimidazole dimethyl phosphate-co-N-isopropylacrylamide) oligomers exhibit an upper critical solution temperature (UCST) type of phase transition in an ester solution, which is associated with the formation and breaking of hydrogen bonds within the co-oligomers molecules. FT-IR analysis revealed the effect of temperature on hydrogen bonding between the functional groups. Energy decomposition, Electrostatic Potential (ESP), Atoms-in-Molecules (AIM), and Interaction region indicator (IRI) analyses demonstrated the presence of hydrogen bond donors N–H and imidazole ring C–H, and hydrogen bond acceptors C = O and P = O in the co-oligomers. The sites of hydrogen bonding between the co-oligomers and the solvent molecules as well as intermolecular forces were found to be the main factors contributing to the LCST/UCST-type phase transition.

Self-Healing Hydrogen-Bonded Organic Frameworks for Low-Concentration Ammonia Capture.

The self-healing behavior has been extensively used in intelligent sensing systems capable of molecular recognition. However, most rigid crystalline frameworks, once collapsed under external stimuli like pressure, heat, or vacuum, could hardly recover to their crystalline phases under ambient conditions. Here, we report the self-healing of a new microporous hydrogen-bonded organic framework, FDU-HOF-3 (FDU = Fudan University), for ammonia (NH3) capture and compared it with the established mesoporous HOF-101. With the introduction of low-concentration NH3 into the pores, the HOFs became disordered but were then simply heated under a vacuum to return to their original crystalline states after NH3 removal. Close characterizations revealed that the repeatable self-healing behavior of these HOFs was achieved due to the COOH-NH3 acid-base interactions accompanied by the breaking and regeneration of complementary COOH-COOH hydrogen bonds. FDU-HOF-3 showed a record-capturing capability for low-concentration NH3 (8.13 mmol/g at 25 mbar) among all HOFs and displayed a quick photocurrent decrease after exposure to 250 ppm NH3 for less than 10 s. These self-healing HOFs were used to capture and release NH3 for over 10 cycles without any decrease in the adsorption capacities.

Characteristics of famoxadone-resistant mutants of Phytophthora litchii and their effect on lychee fruit quality

Lychee downy blight (LDB), a common disease caused by the oomycete Phytophthora litchii, poses a significant threat to both pre- and post-harvest stages, leading to substantial economic losses. Famoxadone, a quinone outside inhibitor fungicide, was registered for controlling LDB in China in 2002. However, limited information is available regarding the risk, mechanism, and impact on lychee fruit quality associated with famoxadone resistance. In this study, we determined the sensitivity of 133 P. litchii isolates to famoxadone, yielding a mean EC50 value of 0.46 ± 0.21 μg/mL. Through fungicide adaption, we derived resistant mutants with M124I and Y131C substitutions in PlCyt b (Cytochrome b in P. litchii) from wild-type isolates. In vitro assessments revealed that the fitness of the resistant mutants was significantly lower compared to the parental isolates. These laboratory findings demonstrate a moderate resistance risk of P. litchii to famoxadone. Molecular docking analyses indicated that the M124I and Y131C alterations disrupted hydrogen bonds and weakened the binding energy between famoxadone and PlCyt b. This indicates that the M124I and Y131C changes do indeed confer famoxadone resistance in P. litchii. Infection caused by famoxadone-resistant mutants exhibited a decreased or comparable impact on the characteristic traits of lychee fruit compared to the sensitive isolate. For future detection of famoxadone-resistant strains, AS-PCR primers were designed based on the M124I substitution.

Enhanced extraction of methanol and dimethyl carbonate by hydrogen bond breaking-reconstruction with deep eutectic solvents

The separation of methanol and dimethyl carbonate (DMC) is of great significance in industry. Extraction separation can be used for methanol-DMC separation due to simple operation and low energy consumption. The ionic liquid (IL) extractants can achieve good separation efficiency, but there is a problem of large loss of DMC entrainment. In this work, in order to reduce DMC entrainment, we introduced hydrogen bond donors into ILs to form deep eutectic solvents (DESs), so as to weaken the interaction between extractant and DMC. The characterization results indicated that the introduction of hydrogen bonding donors significantly reduces the viscosity of the system. Further extraction experimental results demonstrated that this strategy can effectively reduce the entrainment of DMC by 30 % while maintaining an extraction efficiency of up to 80 %. By conducting interaction energy calculations, electrostatic potential (ESP) charge analysis, interaction region indicator (IRI) analysis, and quantum theory of atoms in molecules (QTAIM) analysis for each system, the mechanism of hydrogen bond breaking and hydrogen bond reconstruction between DESs and components in methanol-DMC system was discovered, thus elucidating the mechanism of reducing DMC entrainment at the molecular level.