Van Der Waals Interactions Research Articles

Switchable Adhesion Interfaces: From General Mechanisms to Interfacial Design Strategies

Abstract Switchable adhesion, a phenomenon characterized by the ability to transition between attachment and detachment states under external stimuli, has recently gained popularity in various advanced devices. The realization of the desired functionalities on such surfaces relies on intricate interfacial designs. A general understanding of the commonalities and distinctions among these designs can foster the development of refined switchable adhesion interfaces (SAIs). To address this, this review first examines adhesion interfaces by focusing on the fundamental interactions at the atomic/molecular level, adhesion models, and their correlation with the diverse forces/bonds that dominate the adhesion behaviors. The latest progress in SAIs based on various forces/bonds, including electrostatic force, van der Waals force, capillary force, chemical bond, and suction force, is then discussed with regard to their specific design strategies, such as structures, components, and triggers. Additionally, an extensive overview of the broad applications of SAIs in fields ranging from space to biomedicine is provided, along with an exploration of the prevailing challenges and potential opportunities. With the rapid progress that has been made in state‐of‐the‐art mechanisms and design strategies, SAIs are expected to undergo booming development in the foreseeable future.

Cu(II) inhibited the transport of tetracycline in porous media: role of complexation.

Tetracycline (TC) and Cu(II) coexist commonly in various waters, which may infiltrate into the subterranean environment through runoff and leaching, resulting in substantial ecological risks. However, the underlying mechanisms why Cu(II) affects the transport of TC in porous media remain to be further explored and supported by more evidence, especially the role of complexation. In this study, the transport of TC with coexisting Cu(II) was comprehensively explored with column experiments and density functional theory (DFT) calculation. At natural environmental concentrations, Cu(II) significantly inhibited the transport of TC in the quartz sand column. Cu(II) augmented the retention of TC in the column mainly via electrostatic force and complexation. The interaction between TC and TC-Cu complexes on the surface of SiO2 was investigated with first-principles calculations for the first time. There were strong van der Waals forces and coordination bonds on the surface of complexes and SiO2, leading to higher adsorption energy than that of TC and inhibiting its penetration. This study offers novel insights and theoretical framework for the transport of antibiotics in the presence of metal ions to better understand the fate of antibiotics in nature.

Exfoliation of Molecular Solids by the Synergy of Ultrasound and Use of Surfactants: A Novel Method Applied to Boric Acid

Boric acid, H3BO3, is a molecular solid made up of layers held together by weak van der Waals forces. It can be considered a pseudo “2D” material, like graphite, compared to graphene. The key distinction is that within each individual layer, the molecular units are connected not only by strong covalent bonds but also by hydrogen bonds. Therefore, classic liquid exfoliation is not suitable for this material, and a specific method needs to be developed. Preliminary results of exfoliation of boric acid particles by combination of ultrasound and the use of surfactants are presented. Ultrasound provides the system with the energy needed for the process, and the surfactant can act to keep the crystalline flakes apart. A system consisting of a saturated solution and large excess solid residue of boric acid was treated in this way for a few hours at 40 °C in the presence of various sodium stearate, proving to be very promising, and an incipient exfoliation was achieved.

Neuropilin-1 Protein May Serve as a Receptor for SARS-CoV-2 Infection: Evidence from Molecular Dynamics Simulations.

The binding of the virus to host cells is the first step in viral infection. Human cell angiotensin converting enzyme 2 (ACE2) is the most popular receptor for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), while other receptors have recently been observed in experiments. Neuropilin-1 protein (NRP1) is one of them, but the mechanism of its binding to the wild type (WT) and different variants of the virus remain unclear at the atomic level. In this work, all-atom umbrella sampling simulations were performed to clarify the binding mechanism of NRP1 to the spike protein fragments 679-685 of the WT, Delta, and Omicron BA.1 variants. We found that the Delta variant binds most strongly to NRP1, while the affinity for Omicron BA.1 slightly decreases for NRP1 compared to that of WT, and the van der Waals interaction plays a key role in stabilizing the studied complexes. The change in the protonation state of the His amino acid results in different binding free energies between variants. Consistent with the experiment, decreasing the pH was shown to increase the binding affinity of the virus to NRP1. Our results indicate that Delta and Omicron mutations not only affect fusogenicity but also affect NRP1 binding. In addition, we argue that viral evolution does not further improve NRP1 binding affinity which remains in the μM range but may increase immune evasion.

Molecular Dynamics-Based Study of Graphene/Asphalt Mechanism of Interaction

This study employed molecular dynamics simulation to investigate the mechanism of action of graphene-modified asphalt. A series of molecular models of graphene-modified asphalt were constructed and validated using thermodynamic parameters. The impact of the graphene (PGR) size and number of layers on its interaction with asphalt components were examined, and the self-healing process and mechanism of action of PGR-modified asphalt were analyzed. The results demonstrated that the size and number of layers of PGR significantly influenced its interaction with asphalt components, with polar components demonstrating a stronger affinity for PGR. When the size and number of layers of PGR were held constant, the interfacial binding energy between it and ACR-modified asphalt was the highest, followed by SBS-modified asphalt, and 70# matrix asphalt exhibited the lowest interfacial binding strength. This interfacial binding strength is primarily attributed to intermolecular van der Waals interactions. Furthermore, the incorporation of multi-layer PGR can markedly enhance the mechanical properties of matrix asphalt, whereas small-sized PGR is more efficacious in improving the low-temperature performance of polymer-modified asphalt. PGR can act as a bridge between asphalt molecules through rapid heat transfer and π-π stacking with aromatic ring-containing substances, which markedly increases the free diffusion ability of asphalt molecules, shortens the healing time of asphalt, and enhances the collective self-healing performance of asphalt. This study provides an essential theoretical basis for understanding the mechanism and application of PGR in asphalt modification.

Investigation of the structural and thermodynamic properties of the inclusion complex of apixaban with natural cyclodextrins

Apixaban (APX) is an anticoagulant drug with poor aqueous solubility, limiting its bioavailability. This study investigates whether solubility can be enhanced by inclusion of APX within the native (α-, β-, and γ-) cyclodextrins (CDs). Phase solubility studies revealed an enhancement in solubility in the presence of β-CD. The complex formation constant for β-CD was found to be one order of magnitude higher than that of α-CD and γ-CD (K11 = 35, 268 and 41 M−1 for α-, β- and γ-CDs, respectively). 1H NMR spectra in DMSO confirmed the formation of the APX/β-CD complex in solution. Infrared (IR) spectroscopy and differential scanning calorimetry (DSC) confirmed the formation of an APX/β-CD inclusion complex in the solid state. Molecular dynamics (MD) simulations were employed to study the dynamics and host-guest interactions of APX with the CDs. MM-PBSA estimates of the binding free energies revealed a higher stability of the complex with β-CD compared to the other two, in agreement with the experimental results, with favorable van der Waals and electrostatic interactions, and with the former contributing much more significantly.

Diffusion coefficients of polycyclic aromatic hydrocarbons in supercritical carbon dioxide: A molecular dynamics simulation study

Supercritical carbon dioxide (SC-CO2) extraction technology is an effective way to deal with soil contamination problems. Among them, polycyclic aromatic hydrocarbons (PAHs) are one of the main pollutants in soil. Studying the diffusion coefficients of PAHs in SC-CO2 can help us better understand the mass transfer characteristics during the SC-CO2 extraction process. Molecular dynamics simulation was applied in this work to study the diffusion behavior of PAHs in the SC-CO2 environment. Under different SC-CO2 thermodynamic states (temperature: 313–373 K, pressure: 10–30 MPa) and molecule sizes, the diffusion coefficients of PAHs were calculated. The trend of the interaction energy between PAHs and SC-CO2 molecules as temperature, pressure, and molecule size changed was also investigated. The findings demonstrated that compared to heavy PAHs, light PAHs had a higher diffusion coefficient in SC-CO2. Changes in the system’s temperature and pressure have an important effect on the diffusion coefficients of PAHs in SC-CO2. The high-temperature and low-pressure conditions had a promoting effect on the diffusion behavior of PAHs molecules. The van der Waals energy accounts for the largest proportion of the intermolecular interaction energy, which was about 80 %. It can be concluded that the van der Waals interaction energy played an important impact on the diffusion process of PAHs molecules in SC-CO2.

Bonding Performance and Microstructural Mechanism between Rapid Repair Materials and Old Concrete Pavement

In China, airports predominantly utilize airport cement concrete pavement, which inevitably undergoes deterioration in service. To uphold pavement durability and functionality, and ensure aircraft operational safety, prompt repairs of affected areas are imperative. Therefore, ordinary Portland cement mortars were used as the control group to compare and analyze the bonding performances of two common airport pavement repair materials: modified Portland cement mortars and phosphate cement mortars. Meanwhile, through microscopic experiments, the microscopic characteristics of the interfacial transition zone (ITZ) were studied, and the interface bonding mechanism was analyzed. The research results indicate that the interface bonding strength between phosphate cement mortar and old concrete pavement is the highest. This was because the elements in phosphate cement penetrated the old concrete pavement through hydration reactions, forming van der Waals forces and chemical bonding forces. In addition, the research results indicated that the presence of old concrete pavement made the three repair materials produce similar sidewall effects with the old concrete pavement, leading to a low hydration degree of the repair materials. However, the chemical bonding and penetrating structure of phosphate cement compensated for the weakening effect of the ITZ in the repair materials.

Surface Hydroxylation-Induced Electrostatic Forces Thicken Water Films on Quartz.

Aqueous films on mineral surfaces control the physical, chemical, and biological transport processes in the atmosphere, soil, and rocks. Despite the importance of thin films for various research and engineering fields, there are still unanswered questions regarding the roles of the different forces affecting the nature of water films. One of these, the focus of this study, is the development of abnormally thick water films on quartz surfaces. In this study, we developed a density-functional-theory-based model to describe the time-dependent evolution of water films and identify the governing forces responsible for thickening films. We simulated the diffusion of water vapor from ambient air toward mineral surfaces and the formation and thickening of water films at various relative humidity values. Our model predicts an abnormal water film thickness on a hydroxylated quartz surface compared to a surface free of hydroxylation, which explains experimental observations. We further used the model to understand the key interaction forces at different stages of water film formation and thickening. Our model suggests that the attractive hydrogen bonding and van der Waals forces initiate a seed layer of water, and the electrostatic forces, generated by the hydroxylated and thus charged surface, lead to the thickening of water films. This generalizable model can provide insights into the peculiarities of water film development on various mineral surfaces.

Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications.

This study focuses on the geometrical, electronic, and optical properties of the γ-graphyne-like novel γ-SiC nanoflake of the γ-silicon carbide (SiC) monolayer using density functional theory calculations. γ-SiC was revealed to be a stable semiconducting nanoflake confirmed by a negative cohesive energy, real vibrational frequencies, and a 1.749 eV energy gap. The adsorption of COCl2, HCN, PH3, AsH3, CNCl, and C2N2 toxic gases on the γ-SiC nanoflake is also studied, which revealed an attractive gas-nanoflake interaction with the adsorption energy ranging from -0.21 to -0.38 eV. The adsorption results in a significant charge transfer between gas-adsorbent complexes. A significant variation in the energy gap and electrical conductivity was observed due to gas adsorption. γ-SiC showed maximum sensitivity at room temperature for CNCl gas. The entire process of adsorption is exothermic and thermodynamically stable. γ-SiC showed a high absorption coefficient over 104 orders with a significant variation in the absorption peak intensity and blue peak shifting. According to the quantum theory and reduced density gradient analysis, all of the gases are physisorbed on the γ-SiC nanoflake due to van der Waals interactions. The obtained results signify the usability of γ-SiC as a potential toxic gas sensor.

Double-Sided Bonding Process Enables X-ray Flat Panel Detectors.

Metal halide perovskites have demonstrated superior sensitivity, lower detection limits, stability, and exceptional photoelectric properties in comparison to existing commercially available X-ray detector materials, showing their potential for shaping the next generation of X-ray detectors. Nevertheless, significant challenges persist in the seamless integration of these materials into pixelated array sensors for large-area X-ray direct detection imaging. In this article, we propose a strategy for fabricating large-scale array devices using a double-sided bonding process. The approach involves depositing a wet film on the surface of a thin-film transistor substrate to establish a robust bond between the substrate and δ-CsPbI3 wafer via van der Waals force, thereby facilitating area-array imaging. Additionally, the freestanding polycrystalline δ-CsPbI3 wafer demonstrated a competitive ultralow detection limit of 3.46 nGyair s-1 under 50 kVP X-ray irradiation, and the δ-CsPbI3 wafer still maintains a stable signal output (signal current drift is 3.5 × 10-5 pA cm-1 s-1 V-1) under the accumulated radiation dose of 234.9 mGyair. This strategy provides a novel perspective for the industrial production of large-area X-ray flat panel detectors utilizing perovskites and their derivatives.

Methylene blue dye removal by adsorption with coconut coir and acid-treated forms: adsorption-desorption study, MPR and modeling using artificial intelligence

A batch study is conducted to remove methylene blue (MB) dye from an aqueous solution using coconut coir and its acid-treated forms. The sulfuric acid-treated coconut coir (SCC), phosphoric acid-treated coconut coir (PCC) and untreated coconut coir (UCC) were prepared. Adsorbents were characterized via BET, SEM, pHPZC, FTIR, and FT-Raman analysis. Adsorbent’s total organic carbon (TOC) and the number of oxygen-containing functional groups like carboxylic, lactonic and phenolic, total acidic, and basic groups were also estimated. FTIR and FT-Raman studies establish functional groups responsible for dye removal. The operating parameters were optimized through experiments. Dye was removed maximally at the lowest temperature, 303K. Langmuir and Temkin isotherm models use linear equations, and the Pseudo-second-order kinetic model uses a nonlinear equation, which fits well. The adsorption capacity of SCC, PCC and UCC adsorbents was 88.18 ± 0.63 mg/g, 92.68 ± 2.74 mg/g and 76.39 ± 0.36 mg/g, respectively, for 303K. Intraparticle diffusion dominated more than film diffusion. Physisorption was estimated by applying the Dubinin-Radushkevich (D-R) isotherm model. Thermodynamic study indicates a spontaneous, favorable, exothermic process. 75% glacial acetic acid and 100% methanol are the best solvents for desorbing dye-loaded adsorbents. Porous coir and non-covalent interactions like hydrogen bonding, van der Waals force and π-π interaction between dye and coir are vital in the dye removal process. The regression equation has been successfully formulated, and the application of a genetic algorithm has predicted the percentage removal of methylene blue dye.

Identification of novel LRRK2 inhibitors by structure-based virtual screening and alchemical free energy calculation.

The Leucine-rich repeat kinase 2 (LRRK2) target has been identified as a promising drug target for Parkinson's disease (PD) treatment. This study focuses on optimizing the activity of LRRK2 inhibitors using alchemical relative binding free energy (RBFE) calculations. Initially, we assessed various free energy calculation methods across different LRRK2 kinase inhibitor scaffolds. The results indicate that alchemical free energy calculations are promising for prospective predictions on LRRK2 inhibitors, especially for the aminopyrimidine scaffold with an RMSE of 1.15 kcal mol-1 and Rp of 0.83. Following this, we optimized a potent LRRK2 kinase inhibitor identified from previous virtual screenings, featuring a novel scaffold. Guided by RBFE predictions using alchemical methods, this optimization led to the discovery of compound LY2023-001. This compound, with a [1,2,4]triazolo[5,6-b]indole scaffold, exhibited enhanced inhibitory activity against G2019S LRRK2 (IC50 = 12.9 nM). Molecular dynamics (MD) simulations revealed that LY2023-001 formed stable hydrogen bonds with Glu1948, and Ala1950 in the G2019S LRRK2 protein. Additionally, its phenyl substituents engage in strong electrostatic interactions with Lys1906 and van der Waals interactions with Leu1885, Phe1890, Val1893, Ile1933, Met1947, Leu1949, Leu2001, Ala2016, and Asp2017. Our findings underscore the potential of computational methods in the successful optimization of small molecules, offering important insights for the development of novel LRRK2 inhibitors.

The Interaction and Lift-Off Forces of an Atomic Force Microscope Tip from Single Fibers Extracted from Protective Clothing Fabric.

The widespread use of engineered nanoparticles (ENPs) poses a potential health hazard to humans, especially to those involved in either nanoparticle manufacturing or the usage and assembly of a final product. In this study, we performed systematic force vs distance experiments (F(z)) using an atomic force microscope (AFM) on fibers commonly used in street clothing and protective laboratory clothing to better characterize the relevant interaction forces between engineered nanoparticles (ENPs) and the contacted fabric fibers. The intent of this study is to identify those factors that influence the interaction of ENPs with fabrics with an aim to improve the efficacy of protective clothing against ENP exposure and mitigate potential health risks. A ∼14 nm diameter AFM SiOx tip (with nanoscale radius of curvature) is considered as an effective oxide ENP. Features present (or absent) in a well-executed F(z) AFM experiment provide a fingerprint that distinguishes the relevant forces and interaction mechanisms in play. Measurements of F(z) as a function of relative humidity were also performed to assess the importance of thin surface water layers in binding nanometer-size oxide ENPs to a fabric fiber. The F(z) data indicate the dominant mechanism for adhesion of the oxide tip to the various fabric fibers (cotton, Tyvek (HD polyethylene), polypropylene, and polyester) can be attributed to a van der Waals interaction. The analysis provides no evidence for long-range electrostatic forces or capillary-induced adhesion of the AFM tip to the fibers studied.

Co3V2O8 composite carbon hollow spheres bidirectionally catalyze the conversion of lithium polysulfide to improve the capacity of lithium‐sulfur batteries

Although lithium‐sulfur batteries have a high theoretical energy density that is higher than lithium‐ion batteries, their development is limited by the slow kinetics of lithium polysulfide conversion. In this research, we utilize the excellent bidirectional catalysis and adsorption of lithium polysulfide by the bimetallic oxide Co3V2O8 composite carbon hollow sphere to address the kinetic obstacle of lithium‐sulfur battery. On the one hand, the carbon hollow sphere substrate provides a cavity that can hold a large amount of sulfur. On the other hand, it can limit the diffusion of lithium polysulfide by van der Waals forces. The combination of the above two points improves the capacity and stability of lithium‐sulfur batteries. It has a specific capacity of 1237.2 mAh g‐1 at 0.2 C current density and retains 603 mAh g‐1 after 100 cycles. At a high current density of 2 C, the specific capacity is 976.2 mAh g‐1. After 1000 cycles, it holds at 338.3 mAh g‐1, and the capacity retention rate per cycle is 99.89%. This work discovers the new potential of Co3V2O8 as an electrocatalyst and proposes a process that can widely prepare carbon materials with complex uniform distribution of electrocatalysts to achieve high specific capacity of lithium‐sulfur batteries.

Co3V2O8 composite carbon hollow spheres bidirectionally catalyze the conversion of lithium polysulfide to improve the capacity of lithium‐sulfur batteries

Although lithium‐sulfur batteries have a high theoretical energy density that is higher than lithium‐ion batteries, their development is limited by the slow kinetics of lithium polysulfide conversion. In this research, we utilize the excellent bidirectional catalysis and adsorption of lithium polysulfide by the bimetallic oxide Co3V2O8 composite carbon hollow sphere to address the kinetic obstacle of lithium‐sulfur battery. On the one hand, the carbon hollow sphere substrate provides a cavity that can hold a large amount of sulfur. On the other hand, it can limit the diffusion of lithium polysulfide by van der Waals forces. The combination of the above two points improves the capacity and stability of lithium‐sulfur batteries. It has a specific capacity of 1237.2 mAh g‐1 at 0.2 C current density and retains 603 mAh g‐1 after 100 cycles. At a high current density of 2 C, the specific capacity is 976.2 mAh g‐1. After 1000 cycles, it holds at 338.3 mAh g‐1, and the capacity retention rate per cycle is 99.89%. This work discovers the new potential of Co3V2O8 as an electrocatalyst and proposes a process that can widely prepare carbon materials with complex uniform distribution of electrocatalysts to achieve high specific capacity of lithium‐sulfur batteries.

Pharmacophore-based virtual screening of commercial databases against β-secretase 1 for drug development against Alzheimer’s disease

β-secretase 1, one of the most important proteins, is an aspartate protease. This membrane-associated protein is used for treating Alzheimer’s disease (AD). Several inhibitors have been pursued against β-secretase 1, but they still have not resulted effectively. Virtual screening based on pharmacophores has been shown to be useful for lead optimization and hit identification in the preliminary phase of developing a new drug. Here, we screen the commercially available databases to find the hits against β-secretase 1 for drug discovery against AD. Virtual screening for 200,000 compounds was done using the database from the Vitas-M Laboratory. The phase screen score was utilized to assess the screened hits. Molecular docking was performed on compounds with phase scores >1.9. According to the study, the 66H ligand of the crystal structure has the maximum performance against β-secretase 1. The redocking of the co-crystal ligand showed that the docked ligand was seamlessly united with the crystal structure. The reference complex had three hydrogen bonds with Asp93, Asp289, and Gly291; one van der Waals interaction with Gly74; and three hydrophobic interactions. After equilibration, the RMSD of the reference compound sustained a value of ∼1.5 Å until 30 ns and then boosted to 2.5 Å. On comparison, the RMSD of the S1 complex steadily increased to ∼2.5 Å at 15 ns, displayed slight aberrations at approximately ∼2.5–3 Å until 80 ns, and then achieved steadiness toward the end of the simulation. The arrangements of proteins stayed condensed during the mockup when bonded to these complexes as stable Rg values showed. Furthermore, the MM/GBSA technique was employed to analyze both compounds’ total binding free energies (ΔGtotal). Our research study provides a new understanding of using 66H as anti-β-secretase 1 for drug development against AD.

Pharmacophore-based virtual screening of commercial databases against β-secretase 1 for drug development against Alzheimer's disease.

β-secretase 1, one of the most important proteins, is an aspartate protease. This membrane-associated protein is used for treating Alzheimer's disease (AD). Several inhibitors have been pursued against β-secretase 1, but they still have not resulted effectively. Virtual screening based on pharmacophores has been shown to be useful for lead optimization and hit identification in the preliminary phase of developing a new drug. Here, we screen the commercially available databases to find the hits against β-secretase 1 for drug discovery against AD. Virtual screening for 200,000 compounds was done using the database from the Vitas-M Laboratory. The phase screen score was utilized to assess the screened hits. Molecular docking was performed on compounds with phase scores >1.9. According to the study, the 66H ligand of the crystal structure has the maximum performance against β-secretase 1. The redocking of the co-crystal ligand showed that the docked ligand was seamlessly united with the crystal structure. The reference complex had three hydrogen bonds with Asp93, Asp289, and Gly291; one van der Waals interaction with Gly74; and three hydrophobic interactions. After equilibration, the RMSD of the reference compound sustained a value of ∼1.5Å until 30ns and then boosted to 2.5Å. On comparison, the RMSD of the S1 complex steadily increased to ∼2.5Å at 15ns, displayed slight aberrations at approximately ∼2.5-3Å until 80ns, and then achieved steadiness toward the end of the simulation. The arrangements of proteins stayed condensed during the mockup when bonded to these complexes as stable Rg values showed. Furthermore, the MM/GBSA technique was employed to analyze both compounds' total binding free energies (ΔGtotal). Our research study provides a new understanding of using 66H as anti-β-secretase 1 for drug development against AD.

The Impact of Polyphosphates on the Colloidal Stability of Laponite Particles.

The effect of polyphosphate (polyP) adsorption on the colloidal properties of disc-shaped laponite (LRD) particles was examined in aqueous dispersions with a focus on elucidating the interparticle forces that govern the colloidal stability of the systems. The charge and aggregation rate data of bare LRD exhibited an ionic strength-dependent trend, confirming the presence of double-layer repulsion and van der Waals attraction as major surface interactions. The charge of LRD particles significantly increased in magnitude at elevated polyP concentrations as a result of polyP adsorption and subsequent overcharging of the positively charged sites on the edges of the LRD discs. A transition from stable to unstable LRD colloids was observed with increasing polyP doses indicating the formation of aggregates in the latter systems due to depletion forces and/or bridging interactions induced by dissolved or adsorbed polyP, respectively. The degree of phosphate polymerization influenced neither the charge nor the aggregation mechanism. The findings clearly confirm that polyP adsorption was the driving phenomenon to induce particle aggregation in contrast to other clay types, where phosphate derivatives act as dispersion stabilizing agents. This study provides valuable insights into the early stages of aggregation in colloidal systems involving LRD and polyPs, which have a crucial role in predicting further material properties that are important to designing LRD-polyP composites for applications such as potential phosphate sources in chemical fertilizers.

Accumulation of Hydrogen Bonds and van der Waals Interactions Determines Force Response between Two Parallel Cellulose Chains: Steered Molecular Dynamics Simulations.

We investigated the response forces between two parallel cellulose chains during the shearing and tearing processes by using steered molecular dynamics simulations. It was found that there are two logarithmic dependencies between response force and pulling speed in shearing processes but only one in tearing, according to Bell's equation by fitting the f-ln v curve. The mechanism is that there are 2-fold interactions determining the force response between two parallel cellulose chains resisting chain separation during a shearing process. Our results indicate that hydrogen bonds dominate the interchain interactions in the fast pull mode (FPM) for shearing, while van der Waals interactions dominate in the slow pull mode (SPM). For tearing, the one-by-one breaking of hydrogen bonds and van der Waals interactions plays a main role.