Neutral Surface Research Articles

Charge-neutral electronic excitations in quantum insulators.

Experiments on quantum materials have uncovered many interesting quantum phases ranging from superconductivity to a variety of topological quantum matter including the recently observed fractional quantum anomalous Hall insulators. The findings have come in parallel with the development of approaches to probe the rich excitations inherent in such systems. In contrast to observing electrically charged excitations, the detection of charge-neutral electronic excitations in condensed matter remains difficult, although they are essential to understanding a large class of strongly correlated phases. Low-energy neutral excitations are especially important in characterizing unconventional phases featuring electron fractionalization, such as quantum spin liquids, spin ices and insulators with neutral Fermi surfaces. In this Perspective, we discuss searches for neutral fermionic, bosonic or anyonic excitations in unconventional insulators, highlighting theoretical and experimental progress in probing excitonic insulators, new quantum spin liquid candidates and emergent correlated insulators based on two-dimensional layered crystals and moiré materials. We outline the promises and challenges in probing and using quantum insulators, and discuss exciting new opportunities for future advancements offered by ideas rooted in next-generation quantum materials, devices and experimental schemes.

Bioinspired orthogonal-shaped protein-biometal nanocrystals enable oral protein absorption.

With the growing number of marketed biological drugs, the development of technological strategies for their oral systemic absorption, becomes increasingly important. The harsh gastrointestinal environment and low permeability of the intestinal epithelium, represent a huge challenge for their systemic delivery. Herein, bioinspired in the physiological insulin-Zn interaction, the design of orthogonal-shaped protein-biometal hybrid nanocrystals, further enveloped by a bilayer of functional biomaterials, is reported. The nanocrystals exhibited a size of 80 nm, a neutral surface charge and a high insulin loading. In vitro studies showed the capacity of the nanocomplexes to control the release of the associated insulin, while preserving its stability. In vivo evaluation showed sustained blood glucose reductions in both healthy and diabetic rats (up to 40 % and 80 %, respectively), while chronic immunotoxicity studies in mice indicated no toxicity effect. Preliminary efficacy studies in healthy awake pigs following oral capsule administration showed over 20 % absolute bioavailability.

Glycopolymeric Nanoparticles Enrich Less Immunogenic Protein Coronas, Reduce Mononuclear Phagocyte Clearance, and Improve Tumor Delivery Compared to PEGylated Nanoparticles.

Nanoparticles (NPs) offer significant promise as drug delivery vehicles; however, their in vivo efficacy is often hindered by the formation of a protein corona (PC), which influences key physiological responses such as blood circulation time, biodistribution, cellular uptake, and intracellular localization. Understanding NP-PC interactions is crucial for optimizing NP design for biomedical applications. Traditional approaches have utilized hydrophilic polymer coatings like polyethylene glycol (PEG) to resist protein adsorption, but glycopolymer-coated nanoparticles have emerged as potential alternatives due to their biocompatibility and ability to reduce the adsorption of highly immunogenic proteins. In this study, we synthesized and characterized glycopolymer-based poly[2-(diisopropylamino)ethyl methacrylate-b-poly(methacrylamidoglucopyranose) (PDPA-b-PMAG) NPs as an alternative to PEGylated NPs. We characterized the polymers using a range of techniques to establish their molecular weight and chemical composition. PMAG and PEG-based NPs showed equivalent physicochemical properties with sizes of ∼100 nm, spherical morphology, and neutral surface charges. We next assessed the magnitude of protein adsorption on both NPs and catalogued the identity of the adsorbed proteins using mass spectrometry-based techniques. The PMAG NPs were found to adsorb fewer proteins in vitro as well as fewer immunogenic proteins such as Immunoglobulins and Complement proteins. Flow cytometry and confocal microscopy were employed to examine cellular uptake in RAW 264.7 macrophages and MDA-MB-231 tumor cells, where PMAG NPs showed higher uptake into tumor cells over macrophages. In vivo studies in BALB/c mice with orthotopic 4T1 breast cancer xenografts showed that PMAG NPs exhibited prolonged circulation times and enhanced tumor accumulation compared to PEGylated NPs. The biodistribution analysis also revealed greater selectivity for tumor tissue over the liver for PMAG NPs. These findings highlight the potential of glycopolymeric NPs to improve tumor targeting and reduce macrophage uptake compared to PEGylated NPs, offering significant advancements in cancer nanomedicine and immunotherapy.

Static and free vibration response of FGM plates using higher order shear deformation theory and strain-based finite element formulation

The primary objective and novelty of this work lie in the development of a new four-node quadrilateral finite element based on strain-based high-order shear deformation theory (HSDT). This is the first study to apply this innovative approach to analyze both the static and free vibration behaviors of functionally graded (FG) plates. Another key novelty is the reduction in the number of unknowns to five, unlike other high-order shear deformation theories that employ a larger number of unknowns. This reduction is achieved by applying the condition of zero transverse shear stress at the top and bottom free surfaces of the FG plate and by assuming that the transverse shear strains are sinusoidally distributed through the thickness. The material properties of FG plates are modeled to vary according to a simple power law based on the volume fractions of their constituents. The developed finite element possesses five degrees of freedom (DOFs) per node, resulting from the combination of two strain-based elements: the first is a membrane with two DOFs, and the second is a bending plate with three DOFs. The displacement fields of the proposed element are expressed using high-order terms based on the strain approach, which satisfy compatibility equations and rigid body modes. Furthermore, the concept of the neutral surface is introduced to eliminate membrane-bending coupling. The elementary stiffness and mass matrices are derived using both the total potential energy principle and Hamilton’s principle. The performance and convergence of the proposed element are validated through examples from the literature.

Research on the position of the neutral surface of the space lightweight mirror with two-axis bipod flexible mount

Research on the position of the neutral surface of the space lightweight mirror with two-axis bipod flexible mount

Magneto-Thermoelastic Principal Parameter Resonance of a Functionally Graded Cylindrical Shell with Axial Tension

The principal parameter resonance of a ferromagnetic functionally graded (FG) cylindrical shell under the action of axial time-varying tension in magnetic and temperature fields is investigated. The temperature dependence of physical parameters for functionally graded materials (FGMs) is considered. Meanwhile, the tension bending coupling effect is eliminated by introducing the physical neutral surface. The kinetic and strain energies are gained with the Kirchhoff–Love shell theory. Based on the nonlinear magnetization characteristics of ferromagnetic materials, the electromagnetic force acting on the shell is calculated. The nonlinear vibration equations are obtained through Hamilton’s principle. Afterward, the vibration equations are discretized and solved by Galerkin and multiscale methods, respectively. The stability criterion for steady-state motion is established utilizing Lyapunov stability theory. After example analysis, the effects of magnetic field intensity, temperature and power law index on the static deflection are elucidated. Subsequently, the impacts of these parameters, as well as axial tension, on the amplitude-frequency characteristics, resonance amplitude, and multiple solution regions are discussed explicitly. Results indicate that the stiffness can be enhanced due to the generation of static deflection. The amplitude decreases with increasing magnetic field intensity, temperature, and power law index. When the magnetic field intensity surpasses a threshold, the resonance phenomenon disappears.

Influence of nanoparticles on cylinder-forming linear triblock copolymers

We investigated the influences of nanoparticles on the cylinder-forming triblock copolymers by dissipative particle dynamics (DPD) simulations. We focused on the various aspect ratio and concentrations of the nanoparticles (NPs) with neutral surfaces, where three cases, the nanosphere, nano-ellipsoid and nanorod, were considered. The results indicated that the NPs tend to aggregate in interfaces between the blocks at low NP concentration, but penetrate the cylinder domains when the NP concentration is increased. The shape of NPs has obvious effect on the deforming of cylinder domains, where the NPs with larger aspect ratio are easier to deform the cylinder domains and in turn, their orientations are strongly affected by the polymer chains. These observations provide a deeper understanding of potential applications for microstructures based on complex block copolymers and nanoparticle mixtures.

Linear stability analysis of generalized Couette–Poiseuille flow: the neutral surface and critical properties

Linear stability analysis of generalized Couette–Poiseuille flow: the neutral surface and critical properties

Anti-oxidative mesoporous polydopamine-based hypotensive nano-eyedrop for improved glaucoma management

Conventional hypotensive eye drops remain suboptimal for glaucoma management, primarily due to their limited intraocular bioavailability and the growing concern regarding ocular surface side effects. Therefore, there is an urgent need to develop innovative intraocular pressure (IOP)-lowering formulations that not only possess enhanced corneal penetration ability but also provide ocular surface protection. Herein, anti-oxidative mesoporous polydopamine nanoparticles (MPDA NPs) were explored as a nano-carrier for Brimonidine to address the above issues. Nearly monodisperse MPDA NPs with obvious nanopores were successfully prepared by template-removal method and used for encapsulation of Brimonidine benefiting from their high specific surface area. Interestingly, the PEGylated and drug loaded MPDA-PEG@Brim NPs showed a near neutral surface charge, which is expected to enhance intraocular drug delivery. Consequently, much higher concentration of Brimonidine in the aqueous humor was found after topical administration of MPDA-PEG@Brim nano-dispersion as compared to free Brimonidine solution. Accordingly, superior IOP reduction effect was achieved for the nano-formulation in both hypertensive and normotensive rat eyes. Moreover, MPDA-PEG NPs showed good capability in scavenging diverse free radicals, alleviating intracellular oxidative stress, and mitigating ocular surface oxidative level in a mouse model of preservative-induced dry eye. In addition, the excellent biosafety of this novel Brimonidine nanodrug was confirmed both in vitro and in vivo. Therefore, the present work may shed light on the development of next generation hypotensive formulations for extended ocular surface protection and glaucoma management.

Design of Auto-Adaptive Drug Delivery System for Effective Delivery of Peptide Drugs to Overcoming Mucus and Epithelial Barriers.

Oral administration of peptide represents a promising delivery route, however, it is hindered by the harsh gastrointestinal environment, leading to low in vivo absorption. In this study, auto-adaptive protein corona-AT 1002-cationic liposomes (Pc-AT-CLs) are constructed with the characteristic of hydrophilic and electrically neutral surface properties for the encapsulation of liraglutide. BSA protein corona is used to coat AT-CLs reducing the adherence of mucus, and may fall off after penetrating the mucus layer. Transmucus transport experiment demonstrated that the mucus penetration amount of Pc-AT-CLs are 1.45 times that of AT-CLs. After penetrating the mucus layer, AT-CLs complete transmembrane transport by the dual action of AT and cationic surface properties. Transmembrane transport experiment demonstrated that the apparent permeability coefficient (Papp) of AT-CLs is 2.03 times that of CLs. In vivo tests demonstrated that Pc-AT-CLs exhibited a significant hypoglycemic effect and enhanced the relative bioavailability comparing to free liraglutide. Pc-AT-CLs protect liraglutide from degradation, facilitate its absorption, and ultimately improve its oral bioavailability.

Biocompatible PAMAM-PLGA-PCL Nanocarrier for Efficient Curcumin Delivery to Lung Cancer Cells: In Vitro Studies.

Lung cancer, as the leading cause of death among other types of cancer, has a high rate of incidence throughout the world. Although conventional modalities, like chemotherapy, have been applied for the inhibition of this cancer, they have not led to the suppression of lung cancer owing to their deficiencies. Thus, we developed a novel polylactic-co-glycolic acid (PLGA)-polyamidoamine G4 (PAMAM G4)-polycaprolactone (PCL) nanocarrier for efficient delivery of curcumin (Cur) to A549 lung cancer cells. The synthesized nanocarrier was characterized by applying analytical techniques, FT-IR, DLS, TEM, and TGA. Successful synthesis, nano-size diameter (40-80 nm), near neutral surface charge (8.0 mV), and high drug entrapment (11.5 %) were measured for the nanocarrier. Controlled (about 5 folds within first 2 h) and pH-sensitive (2-3 folds faster within first hours) Cur release observed for PLGA-PAMAM-PCL-Cur. Cell viability test (MTT assay) indicated the high capability of nanocarrier in suppression of A549 cancer cells (21 % viability after 24 h of treatment with 200 nM) while did not result in toxicity on MSC normal cells. The IC50 observed for 50 nM at 24 h of post-treatment in A549 cells. The qRT-PCR technique indicated inducing the expression of apoptotic genes (Caspase9 and Bax) by 6-8 folds and suppressing anti-apoptotic gene (Bcl2) by 7 folds. ROS considerably increased in cancer cells as well. This nanocarrier would be a promising drug delivery system against lung cancer.

Godanti bhasma (anhydrous CaSO4) induces massive cytoplasmic vacuolation in mammalian cells: A model for phagocytosis assay

Phagocytosis is an essential physiological mechanism; its impairment is associated with many diseases. A highly smart particle is required for understanding detailed sequential cellular events in phagocytosis. Recently, we identified an Indian traditional medicine named Godanti Bhasma (GB), a bioactive calcium sulfate particle prepared by thermo-transformation ofgypsum. Thermal processing of the gypsum transforms its native physicochemical properties by removing water molecules into the anhydrous GB, which was confirmed by Raman and FT-IR spectroscopy. GB particle showed a 0.5–5 µm size range and a neutral surface charge. Exposure of mammalian cells to GB particles showed a rapid cellular uptake through phagocytosis and induced massive cytoplasmic vacuolation in cells. Interestingly, no cellular uptake and cytoplasmic vacuolation were observed with the parent gypsum particle. The presence of the GB particles in intra-vacuolar space was confirmed using FESEM coupled with EDX. Flow cytometry analysis and live tracking of GB-treated cells showed particle internalization, vacuole formation, particle dissolution, and later vacuolar turnover. Quantification of GB-induced vacuolation was done using neutral red uptake assay in cells. Treatment of lysosomal inhibitors (BFA1 or CQ) with GB could not induce vacuolation, suggesting the requirement of an acidic environment for the vacuolation. In the mimicking experiment, GB particle dissolution in acidic cell-free solution suggested that degradation of GB occurs by acidic pH inside the cell vacuole. Vacuole formation generally accompanies with cell death, whereas GB-induced massive vacuolation does not cause cell death. Moreover, the cell divides and proliferates with the vacuolar process, intra-vacuolar cargo degradation, and eventually vacuolar turnover. Taken together, the sequential cellular events in this study suggest that GB can be used as a smart particle for phagocytosis assay development in animal cells.

Internalization of therapeutic antibodies into dendritic cells as a risk factor for immunogenicity.

Immunogenicity, the unwanted immune response triggered by therapeutic antibodies, poses significant challenges in biotherapeutic development. This response can lead to the production of anti-drug antibodies, potentially compromising the efficacy and safety of treatments. The internalization of therapeutic antibodies into dendritic cells (DCs) is a critical factor influencing immunogenicity. Using monoclonal antibodies, with differences in non-specific cellular uptake, as tools to explore the impact on the overall risk of immunogenicity, this study explores how internalization influences peptide presentation and subsequently T cell activation. To investigate the impact of antibody internalization on immunogenicity, untargeted toolantibodies with engineered positive or negative charge patches were utilized. Immature monocyte-derived DCs (moDCs), known for their physiologically relevant high endocytic activity, were employed for internalization assays, while mature moDCs were used for MHC-II associated peptide proteomics (MAPPs) assays. In addition to the lysosomal accumulation and peptide presentation, subsequent CD4+ T cell activation has been assessed. Consequently, a known CD4+ T cell epitope from ovalbumin was inserted into the tool antibodies to evaluate T cell activation on a single, shared epitope. Antibodies with positive charge patches exhibited higher rates of lysosomal accumulation and epitope presentation compared to those with negative charge patches or neutral surface charge. Furthermore, a direct correlation between internalization rate and presentation on MHC-II molecules could be established. To explore the link between internalization, peptide presentation and CD4+ T cell activation, tool antibodies containing the same OVA epitope were used. Previous observations were not altered by the insertion of the OVA epitope and ultimately, an enhanced CD4+ T cell response correlated with increased internalization in DCs and peptide presentation. These findings demonstrate that the biophysical properties of therapeutic antibodies, particularly surface charge, play a crucial role in their internalization into DCs. Antibodies internalized faster and processed by DCs, are also more prone to be presented on their surface leading to a higher risk of triggering an immune response. These insights underscore the importance of considering antibody surface charge and other properties that enhance cellular accumulation during the preclinical development of biotherapeutics to mitigate immunogenicity risks.

Stereoselective Interactions of Chiral Polyurea Nanocapsules with Albumins.

Exploiting the chirality of nanometric structures to modulate biological systems is an emerging and compelling area of research. In this study, we reveal that chiral polyurea nanocapsules exhibit significant stereoselective interactions with albumins from various sources despite their nearly neutral surface potential. Moreover, these interactions can be modulated by altering the nanocapsule surface composition, offering new opportunities to impact their distribution and, if used as a drug delivery system, the pharmacokinetics of the drug. Notably, these interactions promote preferential cellular internalization of only one chiral configuration. We synthesized chiral polyurea nanocapsules with reproducible sizes via interfacial polymerization between toluene 2,4-diisocyanate and d- or l-lysine enantiomers on a volatile oil-in-water emulsion interface, followed by solvent evaporation. Further synthesis optimization reduced the capsule size to a range compatible with in vivo administration, and capsules with alternating chiral patterns were also produced. The stereoselective interactions with albumins were assessed through capsule size changes, fluorescence quenching, and surface charge measurements. Biocompatibility, stability, and cellular internalization were evaluated. Additionally, scanning transmission electron and atomic force microscopy were carried out to assess the capsule shape, surface composition, and morphology. We discovered that d-nanocapsules exhibited 2.1-2.6 times greater albumin adsorption compared with their l-counterparts. This difference is attributed to the distinct morphology of d-nanocapsules, characterized by a more concave shape, central depression, and rougher surface. The extent of adsorption could be finely tuned by adjusting the d- and l-lysine monomer ratios during synthesis. Both chiral configurations demonstrated biocompatibility and stability with d-nanocapsules showing a 2.5-fold increase in cellular internalization.

Impact of porosity distribution and grading parameters on free vibration of functionally graded beams

This study focuses on investigating the free vibration of porous functionally graded (FG) beams based on neutral surface position and the impact of porosity distribution on the properties and performance of materials. To achieve this, the study assumes that the beam’s material characteristics vary continuously along its thickness direction. The volume fraction of constituents is specified using the modified rule of the mixture, which includes porosity volume fraction with changed porosity patterns across the cross-section. The study uses the parabolic shear deformation theory without shear correction factors to derive the equations of motion by applying Hamilton’s principle. The study employs Navier’s method to obtain analytical results for the free vibration of porous FG beams. To verify the proposed formulation, the study compares the results with relevant findings from the literature. The study also examines the relationship between frequency of vibration and grading parameter in homogeneous porosity distributions, as well as the frequency of vibration in beam structures with different porosity patterns. Additionally, numerical examples are provided to investigate the impact of parameters like power-law index, span to depth ratio, porosity distribution pattern, and porosity volume fraction on the natural frequencies of FG beams.

Construction of zwitterionic surface of PVDF hollow fiber membrane and the study on the mechanism of “autonomy-response” synergistic enhancement anti-fouling

In this study, polyvinylidene fluoride (PVDF)/styryl maleic anhydride (SMA) hollow fiber membrane was fabricated using the Thermally Induced Phase Separation (TIPS) technique. Subsequently, zwitterion-sulfobetaine methacrylate (SBMA) was introduced to the membrane surface through a Michael addition reaction to create a nearly electrically neutral membrane surface. This modification effectively mitigated the high adsorption of differently charged protein pollutants on the membrane surface, thereby enhancing its anti-fouling performance. Simultaneously, the membrane surfaces with positive and negative charges were separately constructed, and the impact of membrane surface charge properties on the anti-fouling performance against positively and negatively charged foulants was investigated. Furthermore, detailed studies were conducted on the chemical structure, surface morphology, performance, and anti-fouling mechanism of the modified membranes. The results indicate that the electrically neutral membrane modified by zwitterionic SBMA exhibited excellent anti-fouling properties against both bovine serum albumin (BSA) and lysozyme (LYZ), with a flux recovery rate (FRR) reaching 96.5 % and 94.6 %, respectively. The static adsorption capacities of BSA and LYZ on the membrane surface decreased to 5.89 μg cm−2 and 9.53 μg cm−2, respectively. Furthermore, the study investigated the structure of the hydration layer formed by zwitterionic SBMA on the membrane surface, as well as its hydration capacity and anti-fouling mechanism. Subsequently, through an assessment of the long-term stability of the modified membrane and its flux recovery rate (FRR), in conjunction with theories related to hydration layers and thermodynamics, it elucidated the anti-fouling mechanism involving “autonomy-response” synergistic enhancement of zwitterions. These findings will offer new strategies for researching hollow fiber membranes with superior anti-fouling properties and for applying zwitterions in membrane technology.

Insights into the interaction of nitrobenzene and the Ag(111) surface: A DFT study

This study explores the potential of nitrobenzene as an anolyte material for nonaqueous redox flow batteries (RFBs) by theoretically examining its low-coverage adsorption behavior on neutral and charged Ag(111) model electrode surfaces. At the low coverage limit, DFT calculations show a preference for nitrobenzene to adsorb parallel to the surface, with the benzene ring and nitro group centered over HCP sites. Interactions between nitrobenzene and the surface were analyzed using induced charge density analysis, Bader charge analysis, and projected density of states (PDOS). It was found that nitrobenzene adsorbs primarily through van der Waals interactions with the surface. As nitrobenzene accumulates negative charge, the strength of adsorption diminishes. Understanding the electrode-electrolyte interface is crucial for enhancing RFB electrochemical performance, and this study sheds light on nitrobenzene's interaction with a model Ag electrode.

Physicochemical characterization of novel okra mucilage/hyaluronic acid-based oral disintegrating films for functional food applications

Oral disintegrating films (ODFs) offer a patient-friendly approach with enhanced convenience and rapid onset of action over various health benefits. ODFs are fabricated for geriatric, pediatric, and individuals facing swallowing challenges. The present work aims to fabricate and characterize ODFs mainly composed of okra mucilage (OM), hyaluronic acid (HA), vitamin-C-loaded bioactive glass nanoparticles (VBG NPs), and clove essential oil. A bio-inspired method was employed to synthesize VBG NPs using fructose template. The nutrient analysis of OM depicted that it is a rich source of protein, carbohydrates, magnesium, and flavonoids (quercetin), accounting for its antioxidant activity. The physicochemical characteristics of the ODFs studied using contact angle measurement, surface pH, opacity, and in vitro disintegration time revealed that ODFs disintegrated rapidly in simulated saliva. The neutral surface pH of ODFs indicates their non-irritant behaviour to the oral mucosa. VBG NPs and essential oil (EO) addition enhance the thermal and mechanical properties. Further, EO infusion in the film matrix resulted in the porous and antibacterial nature of the functional film as revealed by FE-SEM micrographs and antibacterial disk diffusion assay respectively. The obtained novel nutrient-rich ODF is hemocompatible with a hemolysis rate (HR%) <5 % and suitable for functional food applications.

Crashworthiness Performance and Multi-Objective Optimization of Bi-Directional Corrugated Tubes under Quasi-Static Axial Crushing.

Longitudinal corrugated tubes (LCTs) exhibit stable platform force under axial compression but have low specific energy absorption. Conversely, circumferential corrugated tubes (CCTs) offer higher specific energy absorption but with unstable platform force. To overcome these limitations, this paper introduces a novel bi-directional corrugated tube (BCT) that amalgamates the strengths of both the CCT and LCT while mitigating their weaknesses. The BCT is formed by rolling a bi-directional corrugated structure into a circular tubular form. Numerical simulations of the BCT closely align with experimental results. The study further examines the influence of discrete parameters on the BCT's performance through simulations and identifies the tube's optimal design using the integral entropy TOPSIS method. A full factorial experimental approach is then employed to investigate the impact of radial amplitude, axial amplitude, and neutral surface diameter on the crushing behavior of the BCT, comparing it with the CCT and LCT. The results reveal that increasing Ai enhances the axial resistance of the structure, while increasing Aj reduces the buckling effect, resulting in a higher specific energy absorption and lower ultimate load capacity for the BCT compared to the CCT and LCT. A simultaneous multi-objective optimization of the CCT, LCT, and BCT confirms that the BCT offers superior specific energy absorption and ultimate load capacity. The optimal configuration parameters for the BCT have been determined, providing significant insights for practical applications in crashworthiness engineering.

Nature of TiO2–oligonucleotides interactions by atomistic molecular dynamics simulations

We used molecular dynamics simulations to investigate the adsorption behavior of single-stranded deoxyribonucleic acid (ssDNA) segments on the anatase (101) surface. Four different ssDNA oligonucleotides, each consisting of six/twelve adenine (A6 and A12), six guanine (G6), six cytosine (C6) or six/twelve thymine (T6 and T12) nucleobases, were considered. We observed that the initial interaction between the ssDNA and the surface occurs primarily through hydrogen bonding between the nucleobases and the surface, followed by strong chemical bonding between the terminal phosphate group and the anatase surface. The interactions between the nucleobases and the surface varied between the different ssDNA segments. Adenine showed the highest affinity for the surface, whereas thymine showed the lowest affinity. In addition, the purine bases interact more strongly when the surface is negatively charged (as it would be at physiological pH) than in neutral surface (slightly acidic conditions), in agreement with experimental data from fluorescence experiments and ATR-FTIR spectroscopy. Moreover, our study provides mechanistic insights into the dynamic behavior of ssDNA on the anatase surface and comparative analyses on how different conditions (pH, fragment length, composition, etc.) affect DNA/TiO2 interactions. Therefore, we expect that experimental scientists will benefit from our work in the design of optimal nanoconjugates for their specific final goals and applications.