Interfacial Density Research Articles

How to design plasmonic Ag/SrTiO3 nanocomposites as efficient photocatalyst: Theoretical insight and experimental validation

An integrated theoretical-experimental investigation is performed to understand the photocatalytic and optical properties of Ag/SrTiO3 nanocomposite (Ag/STO). Theoretical investigation reveals that the catalytic activity of Ag/STO is increased when Ag particle size is smaller, while the opposite correlation is observed for its visible-light absorbance efficiency. These insights suggest that efficient Ag/STO photocatalyst needs to be balanced between the active interfacial site density and visible-light absorbance intensity by carefully controlling the Ag dosage. Furthermore, reactive oxygen species that are responsible for the oxidative degradation of organic pollutant on Ag/STO could be identified from Density Functional Theory (DFT) calculations. Comprehensive experiments are carried out using Rhodamine-B (RhB) photodegradation to test the activity of Ag/STO in wastewater treatment application and excellently validate those theoretical predictions. Over series of synthesized Ag/STO composites with different Ag contents, the optimum 1 % wt. Ag loading has the highest 92.8 % efficiency in RhB photodegradation after 1 hour of light irradiation. Trapping experiments also confirm the crucial role of O2 and OH species, which was predicted from DFT calculations, as the primary oxidizing agents for the degradation of RhB. This work provides a useful framework to develop novel plasmonic nanocomposites for other photocatalytic applications.

Improved Molecular Packing of Self-Assembled Monolayer Charge Injectors for Perovskite Light-Emitting Diodes.

Self-assembled monolayers (SAMs) have shown great potential as hole injection materials for perovskite light-emitting diodes due to their low parasitic absorption and ability to adjust energy level alignment. However, the head and anchoring groups on SAM molecules with significant differences in polarity can lead to the formation of micelles in the commonly used alcoholic processing solvent, inhibiting the formation of an intact SAM. In this work, the introduction of methyl groups on carbazole in the phosphonic-acid-based SAM materials is found to facilitate energy level alignment and promote the formation of compact SAMs. The alternative molecular structure also enhances the solvent resistance of poly(9-vinylcarbazole), suppressing interfacial defect densities and nonradiative recombination processes in the emissive perovskites. PeLEDs based on the methyl-containing SAMs exhibit ∼30% enhancement in efficiency. These findings contribute to a better understanding of the design of SAM materials for PeLED applications.

Polyacrylate modified Cu electrode for selective electrochemical CO2 reduction towards multicarbon products

Highly selective production of value-added multicarbon (C2+) products via electrochemical CO2 reduction reaction (eCO2RR) on polycrystalline copper (Cu) remains challenging. Herein, the facile surface modification using poly (α-ethyl cyanoacrylate) (PECA) is presented to greatly enhance the C2+ selectivity for eCO2RR over polycrystalline Cu, with Faradaic efficiency (FE) towards C2+ products increased from 30.1% for the Cu electrode to 72.6% for the obtained Cu-PECA electrode at −1.1 V vs. reversible hydrogen electrode (RHE). Given the well-determined FEs towards C2+ products, the partial current densities for C2+ production could be estimated to be −145.4 mA cm−2 for the Cu-PECA electrode at −0.9 V vs. RHE in a homemade flow cell. In-situ spectral characterizations and theoretical calculations reveal that PECA featured with electron-accepting −C≡N and −COOR groups decorated onto the Cu electrode could inhibit the adsorption of *H intermediates and stabilize the *CO intermediates, given the redistributed interfacial electron density and the raised energy level of d-band center (Ed) of Cu active sites, thus facilitating the C–C coupling and then the C2+ selective production. This study is believed to be guidable to the modification of electrocatalysts and electrodes with polymers to steer the surface adsorption behaviors of reaction intermediates to realize practical eCO2RR towards value-added C2+ products with high activity and selectivity.

Molecular, interfacial and foaming properties of pulse proteins

Pulses are important protein sources in the current protein transition, but much of the behavior of pulse proteins in food systems (e.g. foam) is still unknown. This study compared the similarities and differences of the proteins from three common pulses: lentil, faba bean, and chickpea, at the molecular, mesoscopic and functionality levels. For each source, the proteins were extracted with a simple one-pot alkaline extraction, resulting in protein extracts with high protein content (67–85%) rich in globulins (68–81%) and albumins (19–32%). All pulse protein fractions were predominantly in a native state with high solubilities (83–91%), high denaturation enthalpies (8.9–10.1 J/(g protein)) and low aggregation levels. Lentil protein showed higher absolute value of the ζ-potential (−18.5 ± 1.2 mV) than faba bean (−13.2 ± 0.8 mV) and chickpea protein (−12.4 ± 1.2 mV). The behavior of all pulse proteins at the air-water interface including adsorption kinetics, interfacial dilatational rheology and interfacial microstructure was investigated and linked to their foaming properties. The pulse protein with the highest vicilin and convicilin content (39.5% in lentil protein) showed the shortest adsorption lag time (300 ms), and demonstrated the highest foam overrun (290 ± 17%). All three pulse protein fractions formed interfaces with disordered solid-like behavior and consisted of heterogeneous network structures. These structures were mostly comprised of intact globulin proteins for lentil and faba bean proteins, while mixtures of intact globulins and unfolded proteins/albumins were observed for chickpea protein. The interfacial stiffness, interfacial density and ζ-potential of these pulse proteins showed a high positive correlation with their foam stabilization properties. Lentil protein has the highest values of those parameters and showed the longest foam half-life time of 115 (± 22) min, while faba bean and chickpea proteins showed comparably lower values of those parameters and shared similarly shorter foam half-life times of 46 (± 19) min and 38 (± 6) min, respectively. These findings can aid to provide clearer directions in screening pulse proteins for desirable performance in aerated food products.

Reactive DC Sputtered TiO2 Electron Transport Layers for Cadmium‐Free Sb2Se3 Solar Cells

AbstractThe evolution of Sb2Se3 heterojunction devices away from CdS electron transport layers (ETL) to wide bandgap metal oxide alternatives is a critical target in the development of this emerging photovoltaic material. Metal oxide ETL/Sb2Se3 device performance has historically been limited by relatively low fill factors, despite offering clear advantages with regards to photocurrent collection. In this study, TiO2 ETLs are fabricated via direct current reactive sputtering and tested in complete Sb2Se3 devices. A strong correlation between TiO2 ETL processing conditions and the Sb2Se3 solar cell device response under forward bias conditions is observed and optimized. Numerical device models support experimental evidence of a spike‐like conduction band offset, which can be mediated, provided a sufficiently high conductivity and low interfacial defect density can be achieved in the TiO2 ETL. Ultimately, a SnO2:F/TiO2/Sb2Se3/P3HT/Au device with the reactively sputtered TiO2 ETL delivers an 8.12% power conversion efficiency (η), the highest TiO2/Sb2Se3 device reported to‐date. This is achieved by a substantial reduction in series resistance, driven by improved crystallinity of the reactively sputtered anatase‐TiO2 ETL, whilst maintaining almost maximum current collection for this device architecture.

Passivation of 1D@3D perovskite ferroelectric film with hydrophobic molecules for ferro-pyro-phototronic effect-based self-driven photodetector

High-performance, self-driven photodetectors in commercial and public applications show promising prospects. The pyro-phototronic effect is a promising method for building these detectors, but limitations in interfacial contact conditions hinder the use of the ferro-pyro-phototronic effect. By modifying the surface of 1D@3D perovskite ferroelectric film with tetra-ethyl ammonium (TEAI) molecules, the interfacial defect density is reduced, resulting in a high-performance, stable photodetector. Moreover, the passivation can greatly enhance the ferro-pyro-phototronic effect, which can be explained by the increased band bending and decreased trap states at the SnS/perovskite interface resulting in less re-distribution of charge carriers directly across the interface. Our work offers a feasible and effective method for producing pyro-phototronic responses in perovskite films-based devices, and thus presents a feasible solution for high-performance, self-driven and flexible photodetection.

Experimental and Theoretical Investigation of Zr‐Doped CuO/Si Solar Cell

Copper oxide (CuO) is a nanostructured semiconductor material with the potential for solar energy conversion and can be suitable for solar cells when used as a thin film. Herein, nondoped and doped (doping ratios of 1%, 2%, and 3% zirconium [Zr]) CuO thin films on silicon (Si) with the spin‐coating technique are developed. Optical and topological characterizations of CuO thin films are examined by ultraviolet‐visible and X‐ray diffraction. The electrical properties of nondoped and Zr‐doped CuO/Si heterojunctions are investigated with experimental current–voltage measurements in the dark and under illuminated conditions. The electrical behavior of nondoped and Zr‐doped CuO/Si heterojunctions is obtained using the experimental J–V technique and computational Cheung–Cheung and Norde methods. A simulation based on nondoped and Zr‐doped CuO/n‐Si heterojunction solar cells using SCAPS‐1D is completed. Photovoltaic (PV) parameters of experimentally produced and theoretically calculated CuO and Zr‐doped CuO/Si heterojunction solar cells are compared. Accordingly, PV parameters of 1% Zr‐doped CuO/Si solar cells show the highest power conversion efficiency calculated as a function of interfacial defect density and hole carrier concentration.

Exploring photoexcitation effects on Cs3Bi2Br9 perovskite single crystal properties

Lead-free halide perovskite single crystals (SCs) offer a compelling alternative for optoelectronic devices due to their superior intrinsic properties. Despite advancements in excellent perovskite SCs, analyzing defects remains crucial. This two-fold approach can both enhance device performance and provide insights into the interactions between light-induced carriers and these defects within the material. This work investigates defects in Cs3Bi2Br9 perovskite SCs using photoexcitation. Photocurrent and photocapacitance measurements are employed to analyze these light-induced defects and their influence on the material's properties. The examination of Cs3Bi2Br9 SCs properties alongside a gold electrode involves evaluating both bulk and interfacial defect densities. This assessment is carried out by analyzing the capacitive behavior in response to different wavelengths λR, λG, and λB (λR = 652.54 nm, λG = 539.06 nm, and λB = 413.28 nm). The temporary reaction to light of individual crystals indicates the presence of carrier capture and subsequent recombination processes. The analysis of the response to light under different situations offers insights into potential defect origins within SCs of Cs3Bi2Br9. This extensive optoelectronic investigation unveils a critical connection between light illumination conditions, carrier transport properties, and overall system efficiency. A comprehensive comprehension of light-triggered defects in perovskites could aid in identifying the source of electrical inefficiency and in the creation of exceptionally effective optoelectronic systems.

Synergistic effects of a novel Cu51Hf14 inoculant and Zr element on the microstructure and properties of Cu-Al-Mn shape memory alloy

Synergistic effects of a novel Cu51Hf14 inoculant and Zr element on the microstructure, mechanical and damping properties of Cu-Al-Mn shape memory alloy were investigated. The results showed that grains of the alloy could be significantly refined due to the heterogeneous nucleation of Cu51Hf14 and the pinning effect of AlCu2Zr particles on grain boundaries (GBs), the martensite lath was also greatly refined. Mechanical properties were improved obviously, the alloy with the smallest grain size showed the highest tensile strength and elongation. This attributed to grain refinement, increasing difficulty of grain coordination deformation, decreasing mobility of martensite variants and the pinning effect of AlCu2Zr on dislocation. The compound refining alloys possessed high room-temperature damping owing to the increased interface density and the uncoordinated deformation of AlCu2Zr and Cu-Al-Mn matrix. While its high-temperature damping was lower than that of the inoculated alloy because of the decreasing martensite content caused by the increasing GB influence zone and the precipitation of AlCu2Zr.

Interfacial compatibility design of high-performance electrolytes for SiCO-based all-solid-state lithium battery

Abstract As a new type of Lithium-ion batteries technology, all-solid-state Lithium-ion battery is regarded as one of the cutting-edge directions for new-generation battery technology. The biggest challenge of solid-state Li battery technology is that interface compatibility and stability problems must be solved urgently. In this paper, we specialize in the overall design of solid electrolyte interfacial compatibility and study the interfacial compatibility and stability by calculating the interfacial region interactions, charge transfer, adhesion energy, adsorption energy, interface formation energy, diffusion barrier, and density of states changes through the first nature principle. We conclude that LLZO solid-state electrolytes exhibit excellent interfacial properties, and interfacial compatibility and stability are further improved after doping. This paper shows a theoretical framework for exploiting novel electrolyte materials in all-solid-state battery.

Performance enhancement of Sb2Se3 solar cell with IGZO and n-ZnO as electron transport layers

A prototype of an antimony (III) selenide (Sb2Se3) solar cell with different electron transport layers (ETLs) was simulated using the Solar Cell Capacitance Simulator (SCAPS) software. The impact of two individual ETLs – namely, indium gallium zinc oxide (IGZO) and n-type zinc oxide (n-ZnO) – was analyzed, and it was found out that n-ZnO was best for the ETL. The n-ZnO, antimony (III) selenide and Indium gallium zinc oxide (IGZO) layers in the newly proposed structure have respective thicknesses of 50, 300 and 20 nm. To achieve the optimum performance of this prototype, the acceptor concentration of copper (II) oxide is taken as 1018 cm−2 and the donor concentration of n-ZnO is taken as 1020 cm−2. The defect densities at antimony (III) selenide and antimony (III) selenide/n-ZnO are taken as 1013 and 1010 cm−2, respectively. They play a crucial part in device performance. With the optimized structure, a maximum power conversion efficiency of up to 31.72% (V OC = 1.148 V, J SC = 48.30 mA/cm2 and fill factor = 88.50%) is obtained with n-ZnO as the ETL. For effective results, the defect densities at both interfaces are taken as 109 cm−2, and maximum efficiency is achieved. Numerical analysis of the proposed structure and study of various parameters such as thickness variation at the absorber layer, series resistance and temperature variation, defect density, metal function and interface density variation were done.

Carrier transport layer engineering of Cs2TiI2Br4 halide double perovskite solar cell via SCAPS 1D: Approaching the Shockley-Queisser limit

All-inorganic Cs2TiIxBr(6-x)-based perovskite solar cells (PSCs) are recently attracting a lot of attention for their tunable bandgaps, earth abundance, non-toxicity, and ultra-stability. Among the Cs2TiIxBr(6-x) family of materials, Cs2TiI2Br4 with a bandgap of ∼1.38 eV has the potential to be an excellent single junction solar cell material with a theoretically higher Shockley-Queisser limit of power conversion efficiency (PCE). Its excellent optoelectronic properties make it a potential candidate for being the highest-performing PSC from the Cs2TiIxBr(6-x) family. In our study, a total of eight hole transport materials (P3HT, PTAA, Spiro-OMeTAD, PEDOT:Pss, CuSCN, CuI, NiO, and MoO3) and six electron transport materials (PCBM, TiO2, CdS, SnO2, ZnO, and IGZO) were investigated to select suitable charge transport materials. The defect densities of interface and absorber, different absorber layer thicknesses, several metal work functions, series-shunt resistance, and temperature were investigated to derive the conditions for optimum performance. After thorough investigation, we derived four novel devices with the combination of all the organic and inorganic charge transport materials to provide optimum performance. Among them, the combination of inorganic SnO2 and CuSCN as electron and hole transport layer respectively achieved the highest PCE of 23.41 %.

Blocking Interfacial Proton Transport via Self‐Assembled Monolayer for Hydrogen Evolution‐Free Zinc Batteries

AbstractAqueous Zn‐ion batteries (ZIBs) are promising next‐generation energy storage devices, yet suffer from the issues of hydrogen evolution reaction (HER) and intricate side reactions on the Zn anode surface. The hydrogen (H)‐bond networks play a critical role in interfacial proton transport that may closely relate to HER but are rarely investigated. Herein, we report a self‐assembled monolayer (SAM) strategy which is constructed by anchoring ionic liquid cations on Ti3C2Tx substrate for HER‐free Zn anode. Molecule dynamics simulations reveal that the rationally designed SAM with a high coordination number of water molecules (25–27, 4–6 for Zn2+) largely reduces the interfacial densities of H2O molecules, therefore breaking the connectivity of H‐bond networks and blocking proton transport on the interface, by which the HER is suppressed. Then, a series of in situ characterizations demonstrate that negligible amounts of H2 gas are collected from the Zn@SAM‐MXene anode. Consequently, the symmetric cell enables a long‐cycling life of 3000 h at 1 mA cm−2 and 1000 h at 5 mA cm−2. More significantly, the stable Zn@SAM‐MXene films are successfully used for coin full cells showing high‐capacity retention of over 94 % after 1000 cycles and large‐area (10×5 cm2) pouch cells with desired performance.

Blocking Interfacial Proton Transport via Self-Assembled Monolayer for Hydrogen Evolution-Free Zinc Batteries.

Aqueous Zn-ion batteries (ZIBs) are promising next-generation energy storage devices, yet suffer from the issues of hydrogen evolution reaction (HER) and intricate side reactions on the Zn anode surface. The hydrogen (H)-bond networks play a critical role in interfacial proton transport that may closely relate to HER but are rarely investigated. Herein, we report a self-assembled monolayer (SAM) strategy which is constructed by anchoring ionic liquid cations on Ti3C2Tx substrate for HER-free Zn anode. Molecule dynamics simulations reveal that the rationally designed SAM with a high coordination number of water molecules (25-27, 4-6 for Zn2+) largely reduces the interfacial densities of H2O molecules, therefore breaking the connectivity of H-bond networks and blocking proton transport on the interface, by which the HER is suppressed. Then, a series of in situ characterizations demonstrate that negligible amounts of H2 gas are collected from the Zn@SAM-MXene anode. Consequently, the symmetric cell enables a long-cycling life of 3000 h at 1 mA cm-2 and 1000 h at 5 mA cm-2. More significantly, the stable Zn@SAM-MXene films are successfully used for coin full cells showing high-capacity retention of over 94 % after 1000 cycles and large-area (10×5 cm2) pouch cells with desired performance.

Tailoring Mechanical Properties and Shear Band Propagation in ZrCu Metallic Glass Nanolaminates Through Chemical Heterogeneities and Interface Density

The design of high‐performance structural thin films consistently seeks to achieve a delicate equilibrium by balancing outstanding mechanical properties like yield strength, ductility, and substrate adhesion, which are often mutually exclusive. Metallic glasses (MGs) with their amorphous structure have superior strength, but usually poor ductility with catastrophic failure induced by shear bands (SBs) formation. Herein, we introduce an innovative approach by synthesizing MGs characterized by large and tunable mechanical properties, pioneering a nanoengineering design based on the control of nanoscale chemical/structural heterogeneities. This is realized through a simplified model Zr24Cu76/Zr61Cu39, fully amorphous nanocomposite with controlled nanoscale periodicity (Λ, from 400 down to 5 nm), local chemistry, and glass–glass interfaces, while focusing in‐depth on the SB nucleation/propagation processes. The nanolaminates enable a fine control of the mechanical properties, and an onset of crack formation/percolation (>1.9 and 3.3%, respectively) far above the monolithic counterparts. Moreover, we show that SB propagation induces large chemical intermixing, enabling a brittle‐to‐ductile transition when Λ ≤ 50 nm, reaching remarkably large plastic deformation of 16% in compression and yield strength ≈2 GPa. Overall, the nanoengineered control of local heterogeneities leads to ultimate and tunable mechanical properties opening up a new approach for strong and ductile materials.

Revealing the high-performance of a novel Ge-Sn-Based perovskite solar cell by employing SCAPS-1D

In this study, a novel Ge-Sn based perovskite solar cell (PSC) with the structure FTO/WS2/ FA0.75MA0.25Sn0.95Ge0.05I3/MoO3/Ag has been designed and thoroughly analyzed employing SCAPS-1D. Drawing attention from the work of Ito et al where a similar perovskite-based PSC displayed a poor performance of ∼ 4.48% PCE, in which a large conduction band offset (CBO) acts as a critical factor contributing to interfacial recombination and device deterioration. To address this issue, we presented WS2 as an electron transport layer (ETL) along with MoO3 as a hole transport layer (HTL), both possessing compatible CBO and valence band offset (VBO) with perovskite material. Through systematic simulations and optimizations, remarkable improvements in the PSC’s performance have been acquired, getting a power conversion efficiency (PCE) of 18.97%. The optimized structure involved a 50 nm MoO3 HTL, 350 nm FA0.75MA0.25Sn0.95Ge0.05I3 light-harvesting layer (LHL), and a 50 nm WS2 ETL. Bulk defect densities for the LHL and ETL were optimized to 1 × 1015 cm−3 and 1 × 1018 cm−3, respectively, significantly superior values than that of reported value in the literature. Particularly, the tolerable defect density of ETL has increased 1000 times more than the published literature. The interfacial tolerable trap density for MoO3/perovskite increased from 1 × 1014 cm−2 to 1 × 1016 cm−2. The study also explored the impact of defects on quantum efficiency, revealing a severe negative influence beyond a perovskite bulk defect density of 1 × 1017 cm−3. Light intensity analysis demonstrated a correlation between incident light reduction and device performance decay. Capacitance–Voltage (C-V) and Mott–Schottky (M-S) have been analyzed during the study. Finally, the total recombination of the optimized device concerning thickness has been analyzed along with the dark J-V characteristics. The comprehensive insights gained from this work are anticipated to accelerate the fabrication of mixed Ge-Sn based PSCs with improved efficiency, paving the way for commercialization in the photovoltaic industry.

Enhancing Electrochemical Sensing through Molecular Engineering of Reduced Graphene Oxide-Solution Interfaces and Remote Floating-Gate FET Analysis.

Two-dimensional nanomaterials such as reduced graphene oxide (rGO) have captured significant attention in the realm of field-effect transistor (FET) sensors due to their inherent high sensitivity and cost-effective manufacturing. Despite their attraction, a comprehensive understanding of rGO-solution interfaces (specifically, electrochemical interfacial properties influenced by linker molecules and surface chemistry) remains challenging, given the limited capability of analytical tools to directly measure intricate solution interface properties. In this study, we introduce an analytical tool designed to directly measure the surface charge density of the rGO-solution interface leveraging the remote floating-gate FET (RFGFET) platform. Our methodology involves characterizing the electrochemical properties of rGO, which are influenced by adhesion layers between SiO2 and rGO, such as (3-aminopropyl)trimethoxysilane (APTMS) and hexamethyldisilazane (HMDS). The hydrophilic nature of APTMS facilitates the acceptance of oxygen-rich rGO, resulting in a noteworthy pH sensitivity of 56.8 mV/pH at the rGO-solution interface. Conversely, hydrophobic HMDS significantly suppresses the pH sensitivity from the rGO-solution interface, attributed to the graphitic carbon-rich surface of rGO. Consequently, the carbon-rich surface facilitates a denser arrangement of 1-pyrenebutyric acid N-hydroxysuccinimide ester linkers for functionalizing capturing probes on rGO, resulting in an enhanced sensitivity of lead ions by 32% in our proof-of-concept test.

Strain Engineering of Ion-Coordinated Nanochannels in Nanocellulose.

Expanding the interlayer spacing plays a significant role in improving the conductivity of a cellulose-based conductor. However, it remains a challenge to regulate the cellulose nanochannel expanded by ion coordination. Herein, starting from multiscale mechanics, we proposed a strain engineering method to regulate the interlayer spacing of the cellulose nanochannels. First-principles calculations were conducted to select the most suitable ions for coordination. Large-scale molecular dynamics simulations were performed to reveal the mechanism of interlayer spacing expansion by the ion cross-linking. Combining the shear-lag model, we established the relationship between interfacial cross-link density and interlayer spacing of an ion-coordinated cellulose nanochannel. Consequently, fast ion transport and current regulation were realized via the strain engineering of nanochannels, which provides a promising strategy for the current regulation of a cellulose-based conductor.

Simulation and experimental study on amphiphilic modified graphene oxide for EOR

The application of nanosheet in enhanced oil recovery (EOR) offers a practical approach to resolving some surface-related problems. In this study, theoretical calculation and experiment were combined to study the interfacial behavior and mechanism of amphiphilic modified graphene oxide. Octadecyl amine and aspartic acid were successfully grafted onto graphene oxide nanosheets by starch template method. The stability of the modified structure was verified by IR, XRD and SEM. The change of microstructure in molecular simulation can enhance the understanding of the structure of amphiphilic modified nanosheets under SEM. The contact angle experiment directly shows its amphiphilicity, which shows that the contact angle of hydrophilic surface is 34.6° and that of hydrophobic surface is 103.5°. The interfacial elasticity experiment shows that the interfacial film formed by synthetic GOTA has certain elasticity. When the concentration increases, the interfacial film formed in the adsorption process can effectively separate the oil and water phases. Based on the interfacial tension value, the ability of graphene oxide and modified graphene oxide with different concentrations to reduce the interfacial tension between distilled water and diesel oil was investigated successively. The mechanism of GOTA action was explained from the aspects of molecular structure and energy by molecular simulation. The results show that the interfacial tension fluctuates around 16 mN/m when the GOTA concentration is 0.005%, and the average interfacial tension is 17.48 mN/m when the GOTA concentration (molecular number percentage) is 0.004% in the simulation process, which is highly consistent. Further studies have shown that the interface formation energy of the system is significantly reduced after the addition of zwitterionic surfactants, and the interfacial tension can be reduced to 11.95 mN/m. With the help of molecular simulation, the adsorption mechanism of GOTA on the interface is explained from the aspects of microstructure change, interaction energy, cohesion energy, interface density and conformation. The adjustment of these interactions will directly affect the oil-water interface morphology and interfacial tension.

Density functional theory study on the formation mechanism and electrical properties of two-dimensional electron gas in biaxial-strained LaGaO3\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_3$$\\end{document}/BaSnO3\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_3$$\\end{document} heterostructure

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