Surface Modification Of Materials Research Articles

Energy, exergy and sustainability analysis of a photovoltaic-thermal solar system with nano-enhancement and thermal energy storage integration

As a result of using various energy sources such as fossil fuels, harmful gases emerge and endanger the world's future. The search for different energy sources is to diminish the dangers that may arise in the future. Renewable energy sources are also the most basic for a sustainable future. This study aims to increase the performance of photovoltaic thermal collectors (PVT), which are used to obtain thermal energy from solar energy and produce electrical energy. The novelties of this experimental work are the analysis of a combination of a solar air heater and thermal energy storage via a phase change material technology and surface modifications on absorber plates, including a nanotechnological amendment. Furthermore, the adverse impacts on the environment of the manufactured systems were taken into account with the help of such parameters as waste exergy ratio and sustainability index. Initially, PVT with a V-grooved absorber surface (V-PVT) was built. In the second stage, nano-enhanced V-grooved PVT (NE/V-PVT) was produced, in which the absorber plate was coated by graphene nanoparticles. Then, a thermal energy storage entity was mounted onto the system, and the V-grooved PVT with the thermal energy storage entity (TS/V-PVT) was developed. 40 W absorber fans were used to provide airflow in these manufactured collectors. In addition, Styrofoam insulation material was used for the collector case, and a low-cost system was designed. Simultaneous experiments for each PVT were carried out. The waste exergy ratio (WER) and the sustainability index (SI) were also considered. Based on the experimental results, thermal efficiency was calculated as 40.60%, 54.01%, and 53.90% for V-PVT, NE/V-PVT, and TS/V-PVT, respectively. Furthermore, the coefficient of performance (COP) values were obtained as 2.67 for V-PVT, 4.28 for NE/V-PVT, and 3.49 for TS/V-PVT. The findings illustrated that nano-coating and V-grooved modifications on solar collectors substantially increased the system performance.

Nanodiamond Coating in Energy and Engineering Fields: Synthesis Methods, Characteristics, and Applications.

Nanodiamonds are metastable allotropes of carbon. Based on their high hardness, chemical inertness, high thermal conductivity, and wide bandgap, nanodiamonds are widely used in energy and engineering applications in the form of coatings, such as mechanical processing, nuclear engineering, semiconductors, etc., particularly focusing on the reinforcement in mechanical performance, corrosion resistance, heat transfer, and electrical behavior. In mechanical performance, nanodiamond coatings can elevate hardness and wear resistance, improve the efficiency of mechanical components, and concomitantly reduce friction, diminish maintenance costs, particularly under high-load conditions. Concerning chemical inertness and corrosion resistance, nanodiamond coatings are gradually becoming the preferred manufacturing material or surface modification material for equipment in harsh environments. As for heat transfer, the extremely high coefficient of thermal conductivity of nanodiamond coatings makes them one of the main surface modification materials for heat exchange equipment. The increase of nucleation sites results in excellent performance of nanodiamond coatings during the boiling heat transfer stage. Additionally, concerning electrical properties, nanodiamond coatings elevate the efficiency of solar cells and fuel cells, and great performance in electrochemical and electrocatalytic is found. This article will briefly describe the application and mechanism analysis of nanodiamonds in the above-mentionedfields.

Recent advances on two-dimensional material-based nanosystems for gene delivery

Gene therapy has been extensively investigated and widely used in biomedical fields, such as cancer treatment. However, the most important issues for gene therapy are stability, targeting effect, transfection efficacy, and safety of gene formulation after administration, which seriously limit the further application of gene therapy in clinic. Therefore, gene delivery could be a promising strategy for overcoming these challenges. Two-dimensional (2D) materials are rising nanomaterials with excellent physical and chemical properties, including large specific surface area, easy modification, high conversion efficiency of light, and good biocompatibility, which have achieved promising applications as vehicles for gene delivery in the disease treatment. In this review, we first summarized the research progress of 2D material-based nanosystems for gene delivery to improve the therapeutic efficacy. We discussed that 2D material-based gene delivery nanosystems showed high therapeutic efficacy for many diseases treatment, especially cancer. Furthermore, we also proposed that surface modification of 2D materials might be a promising strategy to prepare multi-functional gene carriers for combination therapy with enhanced treatment efficacy. Finally, the future research progress, challenges, and prospects of 2D material-based nanosystems for gene therapy were discussed and concluded. Conclusively, we believe that 2D material-based nanosystems with good biocompatibility and high transfection efficiency would be potentially used in clinical settings to improve the therapeutic efficacy of gene therapy.

Enhancing the Humidity Resistance of Triboelectric Nanogenerators: A Review.

Triboelectric nanogenerators (TENGs) are sustainable energy resources for powering electronic devices from miniature to large-scale applications. However, their output performance and stability can deteriorate significantly when TENGs are exposed to moisture or humidity caused by the ambient environment or human physiological activities. This review provides an overview of the recent research advancements in enhancing the humidity resistance of TENGs. Various approaches have been reviewed including encapsulation techniques, surface modification of triboelectric materials to augment hydrophobicity or superhydrophobicity, the creation of fibrous architectures for effective moisture dissipation, leveraging water assistance for TENG performance enhancement, and other strategies like charge excitation. These research efforts contribute to the improvement of environmental adaptability and lead to expanded practical TENG applications both as energy harvesters and self-powered sensors. The efficacy of these strategies and future challenges are also discussed to facilitate the continued development of resilient TENGs in high humidity environments.

Strategies Employed to Design Biocompatible Metal Nanoparticles for Medical Science and Biotechnology Applications.

The applicability of nanomaterials has evolved in biomedical domains thanks to advances in biocompatibility strategies and the mitigation of cytotoxic effects, allowing diagnostics, imaging, and therapeutic approaches. The application of nanoparticles (NP), particularly metal nanoparticles (mNPs), such as gold (Au) and silver (Ag), includes inherent challenges related to the material characteristics, surface modification, and bioconjugation techniques. By tailoring the surface properties through appropriate coating with biocompatible molecules or functionalization with active biomolecules, researchers can reach a harmonious interaction with biological systems or samples (mostly fluids or tissues). Thus, this review highlights the mechanisms associated with the obtention of biocompatible mNP and presents a comprehensive overview of methods that facilitate safe and efficient production. Therefore, we consider this review to be a valuable resource for all researchers navigating this dynamic field.

Preparation of HT/PLA coatings on Zn-Mn-Mg alloy surface for biomaterials in bone tissue engineering

Zinc, as a promising biodegradable metal, has received the attention of many researchers in the medical field. However, zinc-based implants release excessive zinc ions when degraded in the human physiological environment, which in turn leads to high cytotoxicity and low osteogenic capacity. This study aims to further enhance the biocompatibility of zinc alloys while improving their osteogenic properties. For this purpose, calcium-containing phosphate (CaP) interlayer and polylactic acid (PLA) composite layers with different sealing degrees are prepared on Zn–Mn–Mg alloys by hydrothermal (HT) and dip-coating methods. Results show that the PLA layer is tightly bonded to the CaP intermediate layer, and it can effectively prevent early damage at the bone implantation site of the CaP layer on the surface of the zinc alloy. Electrochemical and immersion tests show that the composite layer improves the corrosion resistance of the zinc alloy and that the HT/PLA (12 w/v) coatings show a large CaP deposition on the surface, which suggests that the composite layer obtained from the preparation has good bioactivity. The HT/PLA (12 w/v) composite layer is the most cytocompatible and more suitable for the attachment of MC3T3-E1 cells among all tested samples. This superiority is manifested by increased survival of MC3T3-E1 cells, good attachment morphology, and highest spreading density. This study provides a certain reference value for surface modification of zinc-based materials, which is favorable for future application in degradable orthopedic surgery.

L-arginine-etched nickel-silver electrocatalyst for low-potential hydrogen evolution

The oxidation of formaldehyde at low potentials to achieve anodic hydrogen production is a crucial focus of current research. Copper-based alloys are prominent electrocatalysts in these reactions but face long-term stability challenges and are susceptible to CO intermediate poisoning. A novel approach that utilizes L-arginine in the surface modification of nickel foam substrates has been developed, enabling the highly dispersed deposition of silver catalysts on the substrates as sub-nanometer particles. This modified electrocatalyst allows formaldehyde oxidation and water electrolysis at a minimal potential of 0.32 VRHE and bipolar hydrogen production with near 100% Faradaic efficiency. This surface modification of substrate material provides a new approach to the design of electrodes.

An electrochemiluminescent magneto-immunosensor for ultrasensitive detection of hs-cTnI on a microfluidic chip

Sensitive detection and precise quantitation of trace-level crucial biomarkers in a complex sample matrix has become an important area of research. For example, the detection of high-sensitivity cardiac troponin I (hs-cTnI) is strongly recommended in clinical guidelines for early diagnosis of acute myocardial infarction. Based on the use of an electrode modified by single-walled carbon nanotubes (SWCNTs) and a Ru(bpy)32+-doped silica nanoparticle (Ru@SiO2)/tripropylamine (TPA) system, a novel type of electrochemiluminescent (ECL) magneto-immunosensor is developed for ultrasensitive detection of hs-cTnI. In this approach, a large amount of [Ru(bpy)3]2+ is loaded in SiO2 (silica nanoparticles) as luminophores with high luminescent efficiency and SWCNTs as electrode surface modification material with excellent electrooxidation ability for TPA. Subsequently, a hierarchical micropillar array of microstructures is fabricated with a magnet placed at each end to efficiently confine a single layer of immunomagnetic microbeads on the surface of the electrode and enable 7.5-fold signal enhancement. In particular, the use of transparent SWCNTs to modify a transparent ITO electrode provides a two-order-of-magnitude ECL signal amplification. A good linear calibration curve is developed for hs-cTnI concentrations over a wide range from 10 fg/ml to 10 ng/ml, with the limit of detection calculated as 8.720 fg/ml (S/N = 3). This ultrasensitive immunosensor exhibits superior detection performance with remarkable stability, reproducibility, and selectivity. Satisfactory recoveries are obtained in the detection of hs-cTnI in human serum, providing a potential analysis protocol for clinical applications.

Enhancing the performance of triboelectric nanogenerator via chitosan films surface modification

The triboelectric nanogenerator (TENG) has enormous application prospects and research value in energy collection due to its small size, simple structure, and ability to convert mechanical energy into electrical energy output. The microstructure of TENG’s friction layer has a significant impact on its output performance. We, herein, propose a surface modification method by replicating the surface morphology of sandpaper to construct microstructure on the surface of chitosan film or by constructing porous structure using electrospinning technology. Thanks to the significant increase in the effective contact area between the two friction materials, the output performance of the vertical contact-separation TENG with chitosan (Fluorinated ethylene propylene) film being used as a friction positive (negative) material is greatly enhanced. This TENG also exhibits its sensitivity in perceiving human movements and has good power supply capabilities. Our results indicate that surface modification of the friction materials is a facile strategy to boost the performance of TENG.

Enhancing electrochemiluminescence intensity through emission layer control

Electrochemiluminescence (ECL), an intriguing luminescent phenomenon induced by electrochemical stimulation, has evolved from studying electron transfer reactions to a powerful analytical method and imaging technique. ECL can be generated through annihilation or co-reactant methods, with recent advancements integrating it into imaging devices for diverse applications. This review traces the evolution of ECL from its early applications to recent developments in imaging technology. Notably, the utilization of charge-coupled devices (CCD) and electron multiplying charge-coupled devices (EMCCD) in ECL microscopy has revolutionized imaging capabilities, making it a cost-effective option for point-of-care testing. The review explores the heterogeneous ECL mechanism, emphasizing its limitations and challenges in visualizing objects away from the electrode surface. The synergy between ECL and microscopy is highlighted, showcasing its diverse applications and contributions to understanding ECL mechanisms and improving its use in biological contexts. Finally, the review encapsulates innovative approaches in material design, surface modification, and electrode architecture, providing a comprehensive overview of strategies to control the active layer of the ECL and advance ECL microscopy.

Dense Amorphous Passivation Layer Formed on Aluminum Alloy Surfaces by Femtosecond Laser-Assisted Oxygen-Rich Doping.

Aluminum (Al) alloy surfaces are prone to serious corrosion in humid and salt-laden environments, which promotes the development of numerous protective approaches. Although the amorphous state is more conducive to improve corrosion resistance compared with the crystalline state, it still faces coating design problems like insufficient adhesive strength and flaking-off tendency. Here, we propose a strategy of femtosecond laser-assisted oxygen-rich doping to in situ create a dense high-quality passivation layer on Al alloy surfaces. With respect to the femtosecond laser processing in traditional air ambience, the material surface modifications within the oxygen-rich environment demonstrate some distinctiveness. For the ridge area of the laser ablation grooves, the oxidation surface is separated into two layers: the outer region presents a loose and porous appearance similar to the observations in the air ambience, while the inner region exhibits complete and homogeneous oxidation, especially associated with the continuous distribution of the amorphous substance, in sharp contrast to the nanoscale discrete amorphous formation in the air case. Simultaneously, the high degree of material oxidization with the amorphous phase is also developed on the wallside area of the groove valleys, which is much different from the incomplete oxidation in the air ambience. As a result, the measured corrosion current decreases by 49 times to a value of Icorr = 1.19 × 10-10 A/cm2 relative to the laser treatment in the air environment. Such a method offers the prospect for elevating the anticorrosion performance of metal surfaces.

Comparative assessment of supervised machine learning algorithms for predicting geometric characteristics of laser cladded inconel 718

Laser cladding, an innovative surface modification and coating preparation process, has emerged as a research hotspot in material surface modification and green remanufacturing domains. In the laser cladding process, the interaction between laser light, powder particles, and the substrate results in a complicated mapping connection between process parameters and clad layer quality. This work aims to shed light on this mapping using fast evolving machine learning algorithms. A full factorial experimental design was employed to clad Inconel 718 powder on an A286 substrate comprising 64 groups. Analysis of variance, contour plots, and surface plots were used to explore the effects of laser power, powder feeding rate, and scanning speed on the width, height, and dilution rate of the cladding. The performance of the predictive models was evaluated using the index of merit (IM), which includes mean square error (MSE), mean absolute error (MAE), and coefficient of determination (R2). By comparing the performance of the models, it was found that the Extra Trees, Random forest regression, Decision tree regression, and XGBoost algorithms exhibited the highest predictive accuracy. Specifically, the Extra Trees algorithm outperformed other machine learning models in predicting the cladding width, while the RFR algorithm excelled in predicting the associated height. The DTR algorithm demonstrated the best performance in predicting the cladding dilution rate. The R2 values for width, height, and dilution rate were found to be 0.949, 0.954, and 0.912, respectively, for these three models.

Effect of surface modification on the high temperature low cycle fatigue performance of LPBF 316L austenitic steel

In this study, high temperature low cycle fatigue (LCF) tests at 550 °C were conducted on LPBF (Laser powder bed fusion) 316L with three different surface states, including the As-built surface (AB), fill contour (FC) manufacturing surface, and the surface combining FC and electropolishing (FC + EP). The effect of surface treatment on the high temperature LCF performance of LPBF 316L was investigated. Experimental results showed that the FC + EP surface treatment had the most significant effect on enhancing life. The difference in enhancing the fatigue life behavior was mainly attributed to the various crack initiation mechanisms with different surface states. The cracks on the surfaces of AB and FC mostly originate from the powder adhesion areas and the boundaries of the melt pool, while FC + EP surface treatment weaken the damage induced by powder adhesion. Furthermore, a parameter representing the fatigue crack propagation driving force that considers the surface condition has been defined, and a proposed life prediction model can provide guidance for surface modification and post-treatment of additive manufacturing materials as well as other metal materials.

Argon nonthermal plasma etching of poly(L-lactic acid) films: Tunning the local surface degradation and hydrolytic degradation rate

Plasma technology is widely used in the industry for the surface modification of polymeric materials, improving the adhesion of paints in polymeric packaging and cellular adhesion on polymers' surfaces without using hazardous chemicals. Plasma etching is a fast way to modify polymers, creating new nanostructure surfaces and adding chemical groups for new applications like antimicrobial surfaces. Poly(L-lactic acid) (PLLA) is a biodegradable polymer with exciting properties for biomedical, tissue engineering, food packaging, and other applications. In many cases, these products must undergo plasma surface treatments to meet the technical requirements of their function. Herein, we evaluated the effects of surface modification of PLLA using Argon nonthermal plasma etching. The results from Gel Permeation Chromatography (GPC), Thermogravimetric Analysis (TGA), Differential Scanning Calorimetry (DSC), X-ray Excited Photoelectron Spectroscopy (XPS), and Matrix-assisted Laser Desorption Ionization Time-of-Flight Mass Spectrometry (MALDI-ToF-MS) show that increasing the plasma exposure time causes an enhancement in bulk and local surface degradation, crystallization kinetics and susceptibility to hydrolytic degradation for PLLA. Atomic Force Microscopy (AFM) show that the PLLA films present the highest surface roughness after 60 s of plasma etching times. Our findings suggest that plasma etching can be a suitable tool to adjust the polymer degradation rate to design intracorporeal devices with controlled degradation kinetics.

Material system and tribological mechanism of plasma sprayed wear resistant coatings: Overview

Challenging environments in aviation, automotive, electric power, and various industrial sectors are increasing industry and technological demands, resulting in machine damage and energy loss from friction and wear between interacting surfaces. Addressing this issue requires the development of new and advanced materials, processing techniques, and surface modification methods to enhance performance and reduce friction and wear. Plasma spraying technology is essential for material surface reinforcement and modification because of its low cost and stability. This paper reviews and summarizes the research progress on plasma spraying wear-resistant coating material systems and tribological mechanisms, covering the working process and principles of plasma spraying equipment. It also details wear-resistant coating material systems, including iron-based, nickel-based, copper-based, other metal materials, oxides, and monoxide ceramic materials.Furthermore, it addresses the wear-resistant and friction-reduction mechanisms of wear-resistant coatings, aiming to summarize the tribological strengthening mechanism concerning wear resistance and friction reduction. Moreover, this paper covers aspects such as powder design, sealing treatment, laser remelting, and other methods for regulating the wear resistance of coatings, examining their influence on the wear resistance of coatings in material design, spraying process, and post-spraying treatment. Plasma spraying wear-resistant coatings should be used along with doping modification and other methods to study the new spraying materials; furthermore, the optimization of the spraying process and post-treatment methods should be investigated to prepare a wear-resistant coating that meets the performance of the actual working conditions. At the same time, ultrahigh temperature wear-resistant coatings and super lubricating coatings are also future research priorities. In addition, when comparing plasma transfer arc spraying technology and plasma enhanced high-speed arc spraying technology with plasma non-transfer arc spraying technology, the jet temperature is higher, and the cost is lower; however, since the process is still in its infancy, the follow-up should be strengthened in this area of technical research. This paper provides a theoretical basis and reference for researching plasma spraying wear-resistant coatings in various fields.

An immune sandwich electrochemical biosensor based on triple-modified zirconium derivatives for detection of CD146 in serum

CD146, also known as melanoma cell adhesion molecule (MCAM), is overexpressed in various cancer patients, making it a valuable predictor for early diagnosis. In this work, an immune sandwich electrochemical biosensor is proposed for sensitive and non-invasive quantitative detection of CD146 in serum. Zirconium-based MOF (UIO-66) was modified by simultaneous copper atom doping, in situ growth carbon-based support and physical embedding of platinum nanoparticles (PtNPs). Triple-modified Cu-UIO-66@SWCNT/PtNPs nanocomposites with high stability and excellent electrochemical properties, serve as surface modification materials for glassy carbon electrodes. Anti-CD146 antibody (Ab1) was grafted onto the electrode surface via Pt-S bond. Meanwhile, the secondary antibody (Ab2) was conjugated with silver nanoparticles (AgNPs) to cooperate for CD146 capture and achieve secondary electrical signal amplification. Under optimal conditions, square wave voltammetry was employed to determine CD146 in the concentration range of 10-9-10-4mg/mL and a limit of detection of 12 fg/mL was obtained. Finally, it was successfully applied to the analysis of CD146 in lung and liver cancer patients’ serum samples.

Rapid and Mechanically Robust Immobilization of Proteins on Silica Studied at the Single-Molecule Level by Force Spectroscopy and Verified at the Macroscopic Level.

Typical methods for stable immobilization of proteins often involve time-consuming surface modification of silicon-based materials to enable specific binding, while the nonspecific adsorption method is faster but usually unstable. Herein, we fused a silica-binding protein, Si-tag, to target proteins so that the target proteins could attach directly to silica substrates in a single step, markedly streamlining the immobilization process. The adhesion force between the Si-tag and glass substrates was determined to be approximately 400-600 pN at the single-molecule level by atomic force microscopy, which is greater than the unfolding force of most proteins. The adhesion force of the Si-tag exhibits a slight increase when pulled from the C-terminus compared to that from the N-terminus. Furthermore, the Si-tag's adhesion force on a glass surface is marginally higher than that on a silicon nitride probe. The binding properties of the Si-tag are not obviously affected by environmental factors, including pH, salt concentration, and temperature. In addition, the macroscopic adhesion force between the Si-tag-coated hydrogel and glass substrates was ∼40 times higher than that of unmodified hydrogels. Therefore, the Si-tag, with its strong silica substrate binding ability, provides a useful tool as an excellent fusion tag for the rapid and mechanically robust immobilization of proteins on silica and for the surface coating of silica-binding materials.

A novel modified polydopamine based on melanin-like materials for antibacterial, hydrophobic, and ultraviolet protective of textiles

The development of environmentally friendly multifunctional auxiliaries for textile modification is the focus of attention in textile industry in recent years. Polydopamine is an important biological macromolecule and widely used in biomedicine, nanomaterials, material surface modification and other fields. In this study, the novel multifunctional melanin-like nanoparticles (Nha-PDA NPs) were prepared and used for antibacterial, hydrophobic, and UV protective of textiles. Nha-PDA NPs were prepared with dopamine (DA) and n-hexylamine (Nha) by simple autoxidation copolymerization. Nha-PDA NPs were bound to the fabric surface through the PDA structure in Nha-PDA NPs that has been widely confirmed to have strong adhesion on the surface of many materials. The modified fabrics, Nha-PDA NPs@Cotton, had good hydrophobic, antibacterial and UV protective properties. The static water contact angles of the modified fabrics could reach 120°. The antibacterial rates of Nha-PDA NPs@Cotton against E. coli and S. aureus were above 85 %. The maximum UPF value of the modified cotton was 362, indicating that the ultraviolet protection performance was excellent. The fabric modified with multifunctional melanin-like nanoparticle provides a green way for the multifunctional modification of textiles.

Current developments and future perspectives of nanotechnology in orthopedic implants: an updated review.

Orthopedic implants are the most commonly used fracture fixation devices for facilitating the growth and development of incipient bone and treating bone diseases and defects. However, most orthopedic implants suffer from various drawbacks and complications, including bacterial adhesion, poor cell proliferation, and limited resistance to corrosion. One of the major drawbacks of currently available orthopedic implants is their inadequate osseointegration at the tissue-implant interface. This leads to loosening as a result of immunological rejection, wear debris formation, low mechanical fixation, and implant-related infections. Nanotechnology holds the promise to offer a wide range of innovative technologies for use in translational orthopedic research. Nanomaterials have great potential for use in orthopedic applications due to their exceptional tribological qualities, high resistance to wear and tear, ability to maintain drug release, capacity for osseointegration, and capability to regenerate tissue. Furthermore, nanostructured materials possess the ability to mimic the features and hierarchical structure of native bones. They facilitate cell proliferation, decrease the rate of infection, and prevent biofilm formation, among other diverse functions. The emergence of nanostructured polymers, metals, ceramics, and carbon materials has enabled novel approaches in orthopaedic research. This review provides a concise overview of nanotechnology-based biomaterials utilized in orthopedics, encompassing metallic and nonmetallic nanomaterials. A further overview is provided regarding the biomedical applications of nanotechnology-based biomaterials, including their application in orthopedics for drug delivery systems and bone tissue engineering to facilitate scaffold preparation, surface modification of implantable materials to improve their osteointegration properties, and treatment of musculoskeletal infections. Hence, this review article offers a contemporary overview of the current applications of nanotechnology in orthopedic implants and bone tissue engineering, as well as its prospective future applications.

Polysaccharides screening for pulmonary mucus penetration by molecular dynamics simulation and in vitro verification

Mucus penetration is one of the physiologic barriers of inhalation and nanocarriers can effectively facilitate the permeation of drugs. The interactions between the nanocarriers and mucin are crucial for penetration across the mucus layer on the respiratory tract. In this study, we proposed a molecular dynamics (MD) simulation method for the screening of polysaccharides that acted as the surface modification materials for inhalable nano-preparations to facilitate mucus penetration. MD revealed all-atom interactions between the monomers of polysaccharides, including dextran (DEX)/hyaluronic acid (HA)/carboxymethyl chitosan (CMCS) and the human mucin protein MUC5AC (hMUC5AC). The obtained data showed that DEX formed stronger non-covalent bonds with hMUC5AC compared to HA and CMCS, which suggested that HA and CMCS had better mucus permeability than DEX. For the in vitro verification, HA/CMCS-coated liposomes and DEX/PEG-inserted liposomes were prepared. The results of mucin interactions and mucus penetration studies confirmed that HA and CMCS possessed the weakest interactions with mucin and facilitated the mucus penetration, which was in consistent with the data from MD simulation. This work may shed light on the MD simulation-based screening of surface modification materials for inhalable nano-preparations to facilitate mucus penetration.