Molecular Dynamics Study Research Articles

Improving the impermeability of cement/epoxy coating interface by g-C3N5: A molecular dynamics study

The accumulation of chloride that penetrates through the concrete cover from the ambient environment is the primary factor contributing to the interfacial degradation between concrete and epoxy-coated steel rebar. In this study, a nitrogen-rich carbon nitride (g-C3N5) modified epoxy (EP) coating is proposed to enhance the impermeability of the concrete/epoxy interface. The local structure, dynamic characteristics, and impermeability mechanism of g-C3N5 inserted into the interface of concrete/epoxy coating during the penetration of NaCl solution are studied using the molecular dynamics method. It is found that the insertion of g-C3N5 at the concrete/epoxy interface effectively slows down the penetration of NaCl solution. The g-C3N5 nanosheets block the C-S-H channel, and the water molecules form hydrogen bonds with the nitrogen and oxygen-containing groups in the g-C3N5 grafted with oxygen-containing functional groups (g-C3N5-COOH), significantly inhibiting the movement of water molecules. The oxygen-containing functional groups on g-C3N5-COOH form hydrogen bonds with the non-bridging oxygen on the surface of C-S-H and the oxygen in EP, respectively. This enhances the interaction of the C-S-H/epoxy interface and reduces the degree of interfacial peeling. The impermeability mechanism of the C-S-H/epoxy interface and the capture of corrosive particles can offer molecular insights into the interface design of cement/organic coatings.

Significance analysis of the attenuation coefficient of vibrations in a boron nitride–carbon nanotube under buckling and fracture: A molecular dynamics study

Boron nitride–carbon nanotubes (BN–CNTs), serving as nanomass sensors, exhibit fatigue characteristics, such as buckling or bond breakage, under impact from measured particles. However, the impact of such damage on the functionality of BN–CNTs remains unclear. Here, we use molecular dynamics simulations to investigate the performance of BN–CNTs mass sensors under impact by C60 particles, focusing on three critical states: buckling, bond breakage, and coexisting buckling and bond breakage. An analysis of the impact stress and mass responsivity shows that damaged beams have a lower mass detection capability than undamaged beams. The results of a paired t-test and an analysis of the decay coefficients and vibration frequencies of damaged nanobeams show that damaged nanobeams have a significantly lower quality factor than undamaged nanobeams. We use an energy equation to analyze the impact process of nanobeams for the first time, revealing that the change in the potential energy of the beam is a crucial influence factor of the beam critical state. This study provides insights into the damage to nanoscale mass sensors caused by impact.

Molecular dynamics study on effects of the synergistic effect of anions and cations on the dissolution of cellulose in ionic liquids

This work systematically explores the interaction between cellulose and various ionic liquids (ILs) formed by the pairing of glycine cations with diverse anions. Results show that the interaction of anions with cellulose decreases in the order of [CH3COO]− > [Im]− > [SCN]− > Cl− > [PF6]−, differing from imidazole-based ionic liquids. The synergistic effect of anions and cations is crucial for cellulose dissolution. Moreover, the electronegativity of anions can enhance their interaction with cellulose. Short alkyl chains (n = 1, 3, 5) reduce hydrogen bonding due to steric hindrance, while longer chains (n = 9) promote diffusion and hydrogen bond formation. The introduction of electron-withdrawing groups to anions weakens their interaction with cellulose, while marginally strengthening the association between cations and cellulose. Overall, a delicate balance among anion-cation-cellulose interactions is essential for effective cellulose dissolution. The obtained results are anticipated to be of significant importance in the rational design of innovative amino acid-based ionic liquids, aiming to achieve efficient cellulose dissolution.

Design of New Benzimidazole‐Indazole Derivatives as Potential FLT3 Inhibitors Using 3D‐QSAR, ADMET, Molecular Docking, MM‐GBSA, and Molecular Dynamics Studies

AbstractIn this work, we performed a 3D‐QSAR study on a dataset of benzimidazole‐indazole‐derived molecules reported as FLT3 inhibitors for the treatment of acute myeloid leukemia (AML). This study led to the design of six new molecules with better FLT3 inhibitory activity than the reference inhibitor (gilteritinib) and the synthesized template molecule (M20). The designed molecules are screened for their drug‐like and ADMET proprieties. The obtained results enabled us to select three molecules as the best candidate FLT3 inhibitors. Molecular docking and MM‐GBSA calculations show that the three molecules are more localized and targeted in the FLT3 active site compared to gilteritinib and M20 molecules. Through molecular dynamics simulations, the insertion of the three designed molecules in the FLT3 active site leads to stable complexes during the simulation period. Finally, the three newly designed molecules represent an interesting proposal for the development of drugs against AML.

Exploring the anti-diabetic activity of 2,6-diamino-4-chloropyrimidinium-hydrogen oxalate conjugates: Synthesis, crystal structure, quantum computational, drug-likeness, molecular docking and dynamics simulation

Inhibiting carbohydrate-hydrolyzing enzyme has been considered as an effective approach for controlling starch digestion and postprandial blood glucose level. The aim of this study, the salt molecule was prepared to identify potentially effective compound against diabetic activity and discover the inhibitory mechanism of the targeted enzyme, which is determined by In-silico techniques. And also perform the quantum chemical calculation to provide insights about the internal motions of the molecule at the atomic level. The 2,6-diamino-4-chloropyrimidinium-hydrogen oxalate (C4H6ClN4+. C2HO4-) was newly synthesized molecule, which is detailly discussed in this present work. The title compound has been confirmed by single-crystal X-ray diffraction studies, and this structure was refined by the least-square refinement method. The crystal compound exhibited the P-1 space group (centrosymmetric) and the following unit cell parameters: a = 5.5778(6)Å, b = 9.6687(10)Å, c = 9.9144(10)Å, α = 116.342(1) °, β = 92.610(1) °, γ = 106.370(1) °, Z = 2. The molecular structure is stabilized by the networks of N–H···O, O–H···O, C–H···O, and N–H···N hydrogen bond interactions. The Hirshfeld surface (HS) analysis and fingerprint plots revealed strong intermolecular interaction between the molecules. The structural optimization, frontier molecular orbital (FMO), molecular reactivity, molecular electrostatic potential (MEP), and mulliken atomic charges were generated by the density functional theory (DFT) calculated at B3LYP/6-311G++ (d,p) theory level. Drug-likeness and physicochemical properties were predicted. The molecular docking analysis was showed a binding energy of −8.96 kcal/mol within the active site of alpha-amylase, which is responsible for anti-diabetic activity. The protein-ligand complex stability was verified using molecular dynamics studies with 100 ns.

Multiple nanodroplets coalescence in the coupling of electric field and swirl centrifugal field: A molecular dynamics study

Multiple nanodroplets coalescence in the coupling of electric field and swirl centrifugal field: A molecular dynamics study

Phytochemistry, antioxidant and anti-diabetic activities of Sterculia villosa in-vitro

ObjectiveAs ongoing research continues, many antidiabetic agents still have many side effects which is the reason why more and more people resort to traditional medicines such as Traditional Chinese Medicine (TCM). There are many Therapeutic Species of Sterculia spp. that are commonly used in TCM practices. Here, we have studied one of such TCM herbal plants, namely Sterculia villosa Roxb. (Chinese: 绒毛苹婆), for its antidiabetic potential. In this way, the study intends to assess its effectiveness and examine its suitability as a raw natural medicine for diabetes management in traditional medicine. MethodIn-vitro anti-diabetic property was evaluated by α-amylase and α-glucosidase enzyme inhibition and glucose uptake assays. Metabolomic profiling by GC-MS was conducted to determine the probable phyto-constituents in S. villosa. These phyto-compounds were further subjected to in-silico molecular docking studies, identifying stigmasterol as the most potent anti-diabetic phyto-compound. Glucose uptake efficacy was estimated by a fluorescence microplate reader employing glucose analog 2-NBDG. Molecular dynamic studies (MDS) were carried out with GROMACS to comprehend the protein-ligand binding stability. ResultsStigmasterol showed enhanced enzyme inhibition for both α-amylase (IC50 23.84±1.37 μM) and α-glucosidase (IC50 39.56±1.5 μM). Line-weaver Burk plot revealed competitive and mixed modes of inhibition for α-amylase and α-glucosidase, respectively. The GC-MS analysis identified 23 vital phyto-compounds present in the methanolic extract of the S. villosa leaves. Upon screening against crucial anti-diabetic proteins by in-silico molecular docking, stigmasterol followed by lupeol, Stigmasta-3,5-diene, and γ-sitosterol were found to be the most effective lead compounds. Stigmasterol also showed potent hypoglycaemic efficacy, as evidenced by augmentation of 2-NBDG glucose uptake in 3T3-L1 cells. The docking and simulation studies against four crucial anti-diabetic targets, α-amylase, α-glucosidase, GLUT 4, and IRS-1, predicted that stigmasterol exhibits a multi-pronged anti-diabetic activity mediated by α-amylase inhibition and activation of IRS1 pathway, simultaneously. The MDS studies highlighted that stigmasterol showed stable interactions with these four proteins, as evidenced by the RMSD, RMSF and hydrogen bond analysis. ConclusionThe results of this study are intriguing, as they identify stigmasterol, sourced from the medicinal plant S. villosa, as a potential breakthrough in the field of diabetic remediation. This discovery paves the way for further research and development of stigmasterol as a more effective and safer treatment for diabetes.

The synergistic effect of neutron irradiation on the tensile properties of Fe-0.74 wt.% Ni alloy: A combined study of machine-learning and molecular dynamics

The synergistic effect of neutron irradiation on the tensile properties of Fe-0.74 wt.% Ni alloy: A combined study of machine-learning and molecular dynamics

Exploration of new thiazolidinones derived from natural verbenone: Design, synthesis, characterization, and in silico evaluation of alkaline phosphatase and carbonic anhydrase-II inhibition activity

Hybrid compounds featuring isoxazole and thiazolidinone nuclei, alongside verbenone, have become pivotal in pharmacological research due to their versatile properties and straightforward synthesis methods. In this study, the hybrid compounds 3–5 were thoroughly analyzed using high-resolution mass spectrometry (HRMS) and 1H- and 13C NMR spectroscopy, confirming the presence of the isoxazoline and thiazolidinone cores. Additionally, text of in vitro cytotoxicity, computational molecular docking and dynamics studies were performed to study the cytotoxic profile and the modes of possible interactions between the synthesized compounds and the biological targets. The cytotoxicity test indicated that product 5 exhibited the highest activity, with IC50 values ranging from 25.87±3.21 to 28.12±3.54 µM against MDA-MB-231 and A-549 cancer cell lines. From a theoretical point of view, the comparative analysis of compounds 3–5 against the references in the in silico study revealed significant interactions for these compounds with the isoenzymes of alkaline phosphatase and carbonic anhydrase.

Combination of Diosmetin With Chrysin Against Hepatocellular Carcinoma Through Inhibiting PI3K/AKT/mTOR/NF-кB Signaling Pathway: TCGA Analysis, Molecular Docking, Molecular Dynamics, InVitro Experiment.

Hepatocellular carcinoma (HCC) is the sixth most prevalent malignant tumor. Hepatocellular carcinogenesis is closely linked to apoptosis, autophagy, and inflammation. Diosmetin and chrysin, are two flavonoid compounds, exhibit anti-inflammatory and anticancer properties. In this study, the TCGA database was utilized to identify differentially expressed genes between normal subjects and HCC patients. Molecular docking and molecular dynamics analyses were employed to assess the binding affinity of chrysin and diosmetin to key proteins in the PI3K/AKT/mTOR/NF-κB signaling pathway. Western blotting and RT-qPCR were used to measure the protein and gene expression within this pathway. The results indicated that HCC patients had elevated levels of PI3K, AKT, mTOR, and P65 proteins compared to normal subjects, which adversely affected patient survival. Molecular docking and dynamics studies demonstrated that diosmetin and chrysin are effectively bound to these four proteins. Invitro experiments revealed that the combination of diosmetin and chrysin could induce apoptosis, enhance autophagy, reduce inflammatory mediator production, and improve the tumor cell microenvironment by inhibiting the PI3K/AKT/mTOR/NF-κB signaling pathway. Notably, the synergy score for the combination of diosmetin (25 μM) and chrysin (10 μM) was 16. Thus, the diosmetin-chrysin combination shows promise as an effective therapeutic approach for hepatocellular carcinoma due to its strong synergistic effect.

LC-MS and GC-MS Analyses on Green Algae Penicillus Capitatus: Cytotoxic, Antimicrobial and Anticholinesterase Activity Screening Enhanced by Molecular Docking & Dynamics and ADME Studies.

In this comprehensive screening study, the chemical composition, and cytotoxic, antimicrobial, and anticholinergic activities of the green algae Penicillus capitatus, collected from Antalya-Türkiye, were determined as in vitro and in silico. GC-MS analysis of the hexane extract revealed a high content of fatty acids, with hexadecanoic acid constituting half of the total fatty acid content. LC-HRMS analysis of the DCM:MeOH extract identified ascorbic acid as the most abundant compound, followed by (-)-epigallocatechin and salicylic acid. The DCM:MeOH extract exhibited potent cytotoxicity against MDA-MB-231 and MCF7 breast cancer cell lines, outperforming doxorubicin with lower IC50 values and a higher selectivity index. Additionally, the extract demonstrated significant antimicrobial activity against Staphylococcus aureus, Escherichia coli, and Candida albicans, along with selective inhibition of acetylcholinesterase (hAChE) over butyrylcholinesterase (hBChE). Molecular docking and dynamics studies revealed that apigenin-7-O-glucoside and epigallocatechin form stable interactions with estrogen receptor alpha (ERα) and hAChE, suggesting their potential as inhibitors. In silico ADME studies indicated favorable pharmacokinetic profiles for the detected compounds, supporting their potential as drug candidates. The promising cytotoxic activity of the P. capitatus extracts, coupled with significant antimicrobial properties and selective hAChE inhibition, highlights their therapeutic potential for breast cancer treatment, infection management, and neurodegenerative disease intervention.

Diastereomeric pure pyrazolyl-indolyl dihydrofurans: Unveiling isomeric selectivity in antibacterial action via in vitro and in silico insights

Developing pure diastereoisomeric molecular hybrids for the selective inhibition of bacterial growth opened new avenues for combating the ever-increasing microbial resistance. Considering this, a series of diastereoisomeric pure pyrazolyl-dihydrofurans (7a-7y) were synthesized and characterized using NMR, LCMS, and X-ray crystallography. DFT based method was used to explore the configurational stability of cis over trans isomeric form. Considering 7a and 8a as representative isomeric forms with same structural framework, the difference in their bio-efficacy against bacterial and fungal strains was assessed using serial dilution method. The relatively high inhibition of bacterial growth by the cis isomeric form (7a) (MIC = 1.562 µg/mL), amoxicillin (MIC = 3.125 µg/mL) inspired us to broaden the substrate scope for synthesizing a series of pure diastereoisomeric cis forms as selective anti-bacterial agents. However, both the isomers displayed antifungal activity less than the standard drug (Fluconazole) employed in the study. All the reactions proceeded smoothly and yielded a diverse array of dihydrofuran derivatives. The developed synthetics were found to be non-cytotoxic against mouse fibroblast cells and didn’t affect the seed germination of Brassica nigra seeds when treated at a concentration of 1 mg/mL. The experimentally determined in vitro results were further validated using in silico molecular docking and dynamics studies.

Virtual Screening of Flavonoids against Plasmodium vivax Duffy Binding Protein Utilizing Molecular Docking and Molecular Dynamic Simulation.

Plasmodium vivax (P. vivax) is one of the highly prevalent human malaria parasites. Due to the presence of extravascular reservoirs, P. vivax is extremely challenging to manage and eradicate. Traditionally, flavonoids have been widely used to combat various diseases. Recently, biflavonoids were discovered to be effective against Plasmodium falciparum. In this study, in silico approaches were utilized to inhibit Duffy binding protein (DBP), responsible for Plasmodium invasion into red blood cells (RBC). The interaction of flavonoid molecules with the Duffy antigen receptor for chemokines (DARC) binding site of DBP was investigated using a molecular docking approach. Furthermore, molecular dynamic simulation studies were carried out to study the stability of top-docked complexes. The results showed the effectiveness of flavonoids, such as daidzein, genistein, kaempferol, and quercetin, in the DBP binding site. These flavonoids were found to bind in the active region of DBP. Furthermore, the stability of these four ligands was maintained throughout the 50 ns simulation, maintaining stable hydrogen bond formation with the active site residues of DBP. The present study suggests that flavonoids might be good candidates and novel agents against DBP-mediated RBC invasion of P. vivax and can be further analyzed in in vitro studies.

Molecular dynamics study of mechanical stability of Ti4C3 MXene subjected to chirality, temperature, strain rate, and point-vacancy for Lithium-ion batteries

Two-dimensional Ti4C3 MXene has recently emerged as a promising electrode for Lithium-ion batteries (LIBs) because of its outstanding ion-transport abilities and high Li-absorbability. This study employed molecular dynamics simulation to explore the mechanical stability of Ti4C3 MXene subjected to various temperatures, strain rates, and vacancy concentrations. A slightly superior tensile strength and elasticity modulus have been observed along zigzag directions, measuring 148.14 GPa and 29.17 GPa, respectively. On the other hand, armchair-oriented Ti4C3 MXene shows a considerably greater fracture strain of 0.259 due to its strain-hardening tendency at lower temperatures. Elevated temperature decreases both fracture strength and fracture strain, which is opposite to the effect of strain rate. Armchair loading has been revealed to be more sensitive to strain rate than its counter direction. Unlike temperature and strain rate, point vacancy significantly deteriorates the elastic modulus of Ti4C3 MXene. Carbon vacancies are more probable than titanium vacancies, which have less formation energy. The atomistic deformation profile supports the predicted values of fracture strain from stress-strain behavior. This in-depth study offers a detailed understanding of the mechanical behavior of Ti4C3 MXene under diverse circumstances, which will aid further experimental study and be beneficial for adopting Ti4C3 as anode materials in LIBs.

Transient microstructural behavior of methanol/n-heptane droplets under supercritical conditions

Supercritical fluids exist widely in nature and have enduringly attracted scientific and industrial interest. In power systems like liquid rocket engines, fluids undergo the trans-critical process transferred from the subcritical state to the supercritical state, and the phase change process exhibits different features distinguished from subcritical evaporation. In this work, we conducted a series of molecular dynamics studies on the behavior of methanol (MeOH), n-heptane (C7), and binary C7/MeOH droplets under supercritical nitrogen environments. The emphasis is on clarifying the transient characteristics and physical origins of the trans-critical evolution of droplets. During the trans-critical process, droplets are found to experience an unstable period without a spherical shape, where the droplet diameter no longer decreases, violating the traditional d2-law rule. The occurrence of nonspherical droplets is related to the microstructural behavior of trans-critical droplets. Two types of microscopic structures within the droplet are identified: large-scale thermally induced clusters for long-chain C7 and hydrogen-bond connected network-like structures for MeOH, which contains hydroxyl (–OH) groups. Based on these findings, the mechanism behind the evolution of trans-critical droplets is illustrated. Finally, we determine the boundary of ambient conditions in the form of dimensionless expressions Tr−1=a(pr−1)−b, which dictate whether droplets can maintain a spherical shape during the trans-critical process.

Synthesis, biological evaluation, docking and molecular dynamics studies of Biginelli-type tetrahydropyrimidine analogues: Antimicrobial, cytotoxicity and antioxidant activity

Tetrahydropyrimidines have a fascinating scaffold that has garnered substantial attention from pharmacists and medicinal chemists. They are heterocyclic compounds used in anti-cancer, anti-microbial, and antioxidants therapies. Herein, a group of tetrahydropyrimidines were provided by using urea, α-ketoacid/β-ketoester, and appropriate aromatic aldehydes. Then, the antioxidant properties of the derivatives were investigated by the DPPH assay. Besides, the cytotoxicity activity of derivatives was evaluated on two MCF-7 and HepG-2 cell lines. The anti-microbial activity of derivatives was also assessed on two positive gram strains, two negative gram strains, and a fungal strain. Derivatives 4a and 4e showed the strongest antioxidant properties, with IC50s of 0.83 and 0.07 mg/mL, respectively. Compounds 4a and 4d were the most potent compounds, with IC50s of 15.81 and 12.34 µM, respectively, on both cancer cell lines. Furthermore, compounds 4b, 4j, and 4i showed the highest anti-microbial activity on S. aureus (MIC = 7.31 µM), B. subtilis (MIC = 10.81 µM), and E. coli (MIC = 11.45 µM), P. aeruginosa (MIC = 8.12 µM), and C. albicans (MIC = 12.03 µM), respectively. Then, the oral bioavailability and pharmacokinetic properties of compounds were predicted. Moreover, the most possible sites of the molecules that are metabolized by the main cytochromes were estimated. Then, the in silico cardiotoxicity and Cyto-safe properties of the compounds were studied. Finally, to determine the stability of the analogues in the Eg5 active site, docking and molecular dynamics simulations were performed.

Investigating the nano-bubbles aggregation in two-phase systems: A molecular dynamics study

These days, understanding the nano-bubble aggregation has attracted lot of attentions in various fields from medicine to industries. In the present work, by means of molecular dynamics simulation, effects of surface conditions on nano-bubbles aggregation in two-phase systems have been studied. Hence, in the argon two-phase system, two heat sources have been installed on a Pt substrate and their distance has been changed: From the first to seventh system, the gap between these two surface-mounted heat sources is 46.80, 39.90, 31.20, 24.30, 23.40, 11.70, and 00.00 Å, respectively. Corresponding to the simulation results, the effect of the number of heat sources and their distances on the individual-bubbles growth rate is quite evident: whatever the spacing between two adjacent heats are smaller, the formed nano-bubbles are more stable or larger as well, and have longer lifespan.Besides, according to the calculation of the changes in quantities of the bubble contact angle (CA/deg.), size (H/Å), diameter of the cross-section area (L/Å), and thickness of the outer layer (A/Å), it was observed that each of these nano-bubbles, which have the same formation conditions and exist simultaneously in the equilibrium system, behave differently.Interestingly, by reducing the distance between the two sources in the range of 31.20–11.70 Å, owing to the existence of a film layer of vapor molecules between two neighboring nano-bubbles, the bubbles aggregation phenomena occur. At last, if the gap between the heat two sources becomes zero, an ultra-stable nano-bubble, which will has the largest size, lifetime and stability, is observed.

Molecular Dynamics Study on the Storage of Carbon Dioxide in Single-Walled Carbon Nanotubes at Low Pressures.

The storage of carbon dioxide (CO2) in single-walled carbon nanotubes was studied with molecular dynamics simulation. The influences of the temperature, system average density, and nanotube size on the CO2 pressure, density distribution, and intermolecular forces were investigated. Multilayer adsorption inside nanotubes was observed as average density increases at lower pressures, which is desirable in industry. Meanwhile, a nanobubble was gradually formed in the center of the nanotube, and the system with the nanobubble was stabilized by the balance between the positive Laplace pressure and the negative liquid pressure when the size of the nanobubble was higher than the critical size. The adsorption effect of the nanotube wall leads to high local condensed density near the wall and stronger intermolecular repulsion, while Laplace pressure results in a low local condensed density in the adsorbed CO2 near the bubble interface and stronger intermolecular attraction. The stretching effect that originates from the intermolecular force dominated by attraction in the condensed phase leads to low pressure. At the critical nanobubble size, a higher CO2 average density can be achieved by lowering the temperature and increasing the nanotube radius or length. When the adsorption impact of the nanotube wall on bubble destabilization becomes negligible as the adsorption layer thickens, further increasing the nanotube radius leads to limited increase of the average density at the critical nanobubble size. The simulation of a graphene-sealed nanotube confirmed the formation of a vapor nanobubble under more realistic conditions. This work provides insights into utilizing carbon nanotubes as a material for CO2 capture with multilayer adsorption at lower pressures.

Molecular dynamic simulation study on effect of anionic–nonionic surfactants on decane desorption from SiO2 surface

During oil production, some amount of crude oil is adsorbed on the rock layer. Therefore, surfactants are needed to detach the residual crude oil from this layer, thereby improving the overall oil recovery rate. In this study, five kinds of anionic–nonionic surfactants were designed by changing the length of ethylene oxide (EO) chains based on the structure of saturated cardanol. 8PO8EOSO3 exhibited good oil-detachment effectiveness, and this was assessed by studying the energy of interface interaction between the solid phase (SiO2) and the liquid phase (oil phase molecules, surfactants, and water). The density distribution data further elucidated that the good interface properties of 8PO8EOSO3 affected the degree of aggregation of the oil phase molecules on the SiO2 surface. This was mainly because the appropriate length of EO chains could realize optimal diffusion coefficients at the oil–water interface. Thus, in the 8PO8EOSO3 system, the oil phase molecules exhibited greater intermolecular distance and weak interactions with SiO2 (radial distribution function). Further, the study of the solid–liquid interface properties and effect of different chain lengths of EO chains on desorption showed that the appropriate number of and EO chains was an important factor in designing the structure of the extended surfactant to ensure that the surfactant realizes a high degree of detachment of the oil phase from SiO2.

Molecular Dynamics Study of the Formation of Porous Films by Room-Temperature Physical Vapor Deposition of Silica

Molecular Dynamics Study of the Formation of Porous Films by Room-Temperature Physical Vapor Deposition of Silica