Pub Date : 2023-11-20DOI: 10.1080/1539445x.2023.2283881
Baichen Wang, Xiaolin Liao, Yu Gao, Wei Li
Carbon-based nanostructures have been firmly established as highly scalable and versatile platforms, which have found extensive applications in several fields of multifunctional nanocomposites, ene...
{"title":"Amphiphilicity evolution in self-assembled carbon-based nanostructures for stabilizing different types of Pickering emulsions","authors":"Baichen Wang, Xiaolin Liao, Yu Gao, Wei Li","doi":"10.1080/1539445x.2023.2283881","DOIUrl":"https://doi.org/10.1080/1539445x.2023.2283881","url":null,"abstract":"Carbon-based nanostructures have been firmly established as highly scalable and versatile platforms, which have found extensive applications in several fields of multifunctional nanocomposites, ene...","PeriodicalId":22140,"journal":{"name":"Soft Materials","volume":"51 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138517396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-13DOI: 10.1080/1539445x.2023.2277726
Mohamed El Amine Zennaki, Lahcene Tennouga, Brahim Bouras, Soraya Balkaid
ABSTRACTThis work produced a polyelectrolyte, sulfonated polystyrene (PSS) from polystyrene waste. The resulting PSS was characterized by FTIR spectrometry, which shows the bands of the sulfur trioxide group. Thermogravimetric analysis (TGA) confirms the material’s high stability compared to the starting material. The interactions between oppositely charged polyelectrolyte (PSS) and the surfactant cocamidopropyl betaine (CAPB) in an aqueous solution of three different pH values were also studied at 25°C, using conductimetry and viscometry techniques. The CMC of the surfactant is above the critical aggregation concentration (CAC) and well below the C2 (saturation concentration). PSS interacts strongly with the zwitterionic surfactant CAPB. At pH 2.5, the polymer is a strong polyanion, and binding is dominated by electrostatic charge neutralization with the cationic surfactant at this pH. At pH 5.2 and 9, the electrostatic attraction between CAPB and PSS weakens, and the hydrophobic interaction strengthens. The effect of salt concentration on the interaction between CAPB and PSS depends on the competition between increasing interaction and filtering interaction. The ionic strength is essential to these interactions after salt and acid injection. CAC and C2 are affected by the charge of the electrolyte and the medium due to the synergistic effects of alkali on the surfactant compared to the polymer system without alkali-surfactant and probably also due to the increase in the formed bond between the polyelectrolyte and the surfactant in the presence of salt.KEYWORDS: Sulfonated polystyreneCocamidopropyl betainecritical micellar concentrationhydrophobic interactionshydrophobic aggregates Disclosure StatementNo potential conflict of interest was reported by the author(s).Author ContributionsAll authors contributed equally to the paper.Supplementary DataSupplemental data for this article can be accessed online at https://doi.org/10.1080/1539445X.2023.2277726.
{"title":"The complex formed between Cocamidopropyl betaine (CAPB) – sulfonated polystyrene (PSS) via electrostatic and hydrophobic interactions","authors":"Mohamed El Amine Zennaki, Lahcene Tennouga, Brahim Bouras, Soraya Balkaid","doi":"10.1080/1539445x.2023.2277726","DOIUrl":"https://doi.org/10.1080/1539445x.2023.2277726","url":null,"abstract":"ABSTRACTThis work produced a polyelectrolyte, sulfonated polystyrene (PSS) from polystyrene waste. The resulting PSS was characterized by FTIR spectrometry, which shows the bands of the sulfur trioxide group. Thermogravimetric analysis (TGA) confirms the material’s high stability compared to the starting material. The interactions between oppositely charged polyelectrolyte (PSS) and the surfactant cocamidopropyl betaine (CAPB) in an aqueous solution of three different pH values were also studied at 25°C, using conductimetry and viscometry techniques. The CMC of the surfactant is above the critical aggregation concentration (CAC) and well below the C2 (saturation concentration). PSS interacts strongly with the zwitterionic surfactant CAPB. At pH 2.5, the polymer is a strong polyanion, and binding is dominated by electrostatic charge neutralization with the cationic surfactant at this pH. At pH 5.2 and 9, the electrostatic attraction between CAPB and PSS weakens, and the hydrophobic interaction strengthens. The effect of salt concentration on the interaction between CAPB and PSS depends on the competition between increasing interaction and filtering interaction. The ionic strength is essential to these interactions after salt and acid injection. CAC and C2 are affected by the charge of the electrolyte and the medium due to the synergistic effects of alkali on the surfactant compared to the polymer system without alkali-surfactant and probably also due to the increase in the formed bond between the polyelectrolyte and the surfactant in the presence of salt.KEYWORDS: Sulfonated polystyreneCocamidopropyl betainecritical micellar concentrationhydrophobic interactionshydrophobic aggregates Disclosure StatementNo potential conflict of interest was reported by the author(s).Author ContributionsAll authors contributed equally to the paper.Supplementary DataSupplemental data for this article can be accessed online at https://doi.org/10.1080/1539445X.2023.2277726.","PeriodicalId":22140,"journal":{"name":"Soft Materials","volume":"72 3","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136347736","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-11-08DOI: 10.1080/1539445x.2023.2274138
Md Moonim Lateefi, Somnath Sarangi
ABSTRACTWhile inflating the thin-walled hyperelastic cylindrical cell, a localized type of instability occurs. After some deformation, the localization forms a bulge along the tube length. When a bulge reaches a specific diameter, it begins to spread axially. Such a phenomenon occurs at a single pressure value much lower than the pressure required to initiate the bulge. In this paper, we model such a phenomenon by predicting the effect of axial load on the value of limit pressure and bulge propagation pressure. In conjunction with existing experiments, we develop the model and determine the conditions that cause bulges to form and spread in an inflated thin cylindrical shell in the presence of an axial force. Using a newly proposed energy function, we demonstrate how axial tensile load influences bulge initiation and steady-state propagation in a thin cylindrical rubber shell. Experimental data and alternative models have both been used to validate the proposed mathematical model.KEYWORDS: Continuum mechanicshyperelasticityelastic instabilitycylindrical thin shells Disclosure StatementNo potential conflict of interest was reported by the author(s).
{"title":"Elastic instability and inflation modeling of an axially-loaded hyperelastic cylindrical thin shell","authors":"Md Moonim Lateefi, Somnath Sarangi","doi":"10.1080/1539445x.2023.2274138","DOIUrl":"https://doi.org/10.1080/1539445x.2023.2274138","url":null,"abstract":"ABSTRACTWhile inflating the thin-walled hyperelastic cylindrical cell, a localized type of instability occurs. After some deformation, the localization forms a bulge along the tube length. When a bulge reaches a specific diameter, it begins to spread axially. Such a phenomenon occurs at a single pressure value much lower than the pressure required to initiate the bulge. In this paper, we model such a phenomenon by predicting the effect of axial load on the value of limit pressure and bulge propagation pressure. In conjunction with existing experiments, we develop the model and determine the conditions that cause bulges to form and spread in an inflated thin cylindrical shell in the presence of an axial force. Using a newly proposed energy function, we demonstrate how axial tensile load influences bulge initiation and steady-state propagation in a thin cylindrical rubber shell. Experimental data and alternative models have both been used to validate the proposed mathematical model.KEYWORDS: Continuum mechanicshyperelasticityelastic instabilitycylindrical thin shells Disclosure StatementNo potential conflict of interest was reported by the author(s).","PeriodicalId":22140,"journal":{"name":"Soft Materials","volume":"6 4","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135391772","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ABSTRACTDifferent building blocks in organic molecules could induce complex intermolecular interactions to lead to different supramolecular micro/nanostructures in bulk and solution states. Herein, the first new phenolphthalein-based hexacatenar containing a central phenolphthalein fluorochrome functionalized with two dendritic wings is synthesized by click reaction. The polarized optical microscopy, differential scanning calorimetry, and small-angle X-ray diffraction data demonstrated that the reported phenolphthalein-based hexacatenar could self-assemble into hexagonal columnar mesophase in the bulk state and could form organogel with distinct morphologies in some common organic solvents due to intermolecular interactions. Density functional theory calculation results showed highly twisted molecular conformation, distinct charge distribution, and asymmetrical electronic property, which might be essential for the stabilization of columnar mesophase and organogel. Therefore, this work provides a method to develop soft materials containing different functional building blocks with complex self-assemblies.KEYWORDS: Hexacatenarliquid crystalorganogelphenolphthalein AcknowledgmentsWe thank Professor Zhihong Li and beamline 1W2A at Beijing Synchrotron Radiation Facility (BSRF), China, for providing SAXS testing and data analysis.Disclosure StatementNo potential conflict of interest was reported by the author(s).Supplementary DataSupplemental data for this article can be accessed online at https://doi.org/10.1080/1539445X.2023.2261430.Additional informationFundingThis work was supported by China West Normal University Doctor Startup Fund [No. 412821], Major project funds of Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province [No. CSPC202101], The Science and Technology Department of Sichuan Province [No. 2022NSFSC1237] and Natural Science Foundation of China [No. 22265030].
{"title":"Synthesis, liquid crystalline self-assembly, organogel behavior, and DFT investigation of first phenolphthalein-based hexacatenar","authors":"Sha Wang, Xiaoqing Yi, Yurun Liang, Xiaotong Liu, Hongfei Gao, Yulong Xiao","doi":"10.1080/1539445x.2023.2261430","DOIUrl":"https://doi.org/10.1080/1539445x.2023.2261430","url":null,"abstract":"ABSTRACTDifferent building blocks in organic molecules could induce complex intermolecular interactions to lead to different supramolecular micro/nanostructures in bulk and solution states. Herein, the first new phenolphthalein-based hexacatenar containing a central phenolphthalein fluorochrome functionalized with two dendritic wings is synthesized by click reaction. The polarized optical microscopy, differential scanning calorimetry, and small-angle X-ray diffraction data demonstrated that the reported phenolphthalein-based hexacatenar could self-assemble into hexagonal columnar mesophase in the bulk state and could form organogel with distinct morphologies in some common organic solvents due to intermolecular interactions. Density functional theory calculation results showed highly twisted molecular conformation, distinct charge distribution, and asymmetrical electronic property, which might be essential for the stabilization of columnar mesophase and organogel. Therefore, this work provides a method to develop soft materials containing different functional building blocks with complex self-assemblies.KEYWORDS: Hexacatenarliquid crystalorganogelphenolphthalein AcknowledgmentsWe thank Professor Zhihong Li and beamline 1W2A at Beijing Synchrotron Radiation Facility (BSRF), China, for providing SAXS testing and data analysis.Disclosure StatementNo potential conflict of interest was reported by the author(s).Supplementary DataSupplemental data for this article can be accessed online at https://doi.org/10.1080/1539445X.2023.2261430.Additional informationFundingThis work was supported by China West Normal University Doctor Startup Fund [No. 412821], Major project funds of Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province [No. CSPC202101], The Science and Technology Department of Sichuan Province [No. 2022NSFSC1237] and Natural Science Foundation of China [No. 22265030].","PeriodicalId":22140,"journal":{"name":"Soft Materials","volume":"5 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135483961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-21DOI: 10.1080/1539445x.2023.2246951
P. Mukherjee
ABSTRACT A Landau model is proposed to describe the uniaxial – biaxial lyotropic cholesteric phase transition of lyotropic liquid crystals (LLC). The model free energy is based on a mixture of rod-shaped and disc-shaped micelles. The possibility of the existence of two biaxial lyotropic cholesteric phases and two uniaxial lyotropic cholesteric phases of LLC is discussed. The phase transitions between two biaxial lyotropic cholesteric phases and two uniaxial lyotropic cholesteric phases are explored. Qualitative comparisons between theoretical predictions and recent experimental results are discussed.
{"title":"Uniaxial - biaxial lyotropic cholesteric phase transition of lyotropic liquid crystals","authors":"P. Mukherjee","doi":"10.1080/1539445x.2023.2246951","DOIUrl":"https://doi.org/10.1080/1539445x.2023.2246951","url":null,"abstract":"ABSTRACT A Landau model is proposed to describe the uniaxial – biaxial lyotropic cholesteric phase transition of lyotropic liquid crystals (LLC). The model free energy is based on a mixture of rod-shaped and disc-shaped micelles. The possibility of the existence of two biaxial lyotropic cholesteric phases and two uniaxial lyotropic cholesteric phases of LLC is discussed. The phase transitions between two biaxial lyotropic cholesteric phases and two uniaxial lyotropic cholesteric phases are explored. Qualitative comparisons between theoretical predictions and recent experimental results are discussed.","PeriodicalId":22140,"journal":{"name":"Soft Materials","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42434588","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-21DOI: 10.1080/1539445x.2023.2247002
Dipal M Patel, R. Upadhyay
{"title":"Fractional Maxwell viscoelastic model to explain dynamic magneto-viscoelastic properties of an isotropic magnetorheological elastomer containing flake-shaped magnetic particles","authors":"Dipal M Patel, R. Upadhyay","doi":"10.1080/1539445x.2023.2247002","DOIUrl":"https://doi.org/10.1080/1539445x.2023.2247002","url":null,"abstract":"","PeriodicalId":22140,"journal":{"name":"Soft Materials","volume":"1 1","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42035515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-08-08DOI: 10.1080/1539445x.2023.2243922
Agnieszka Kulawik-Pióro, Emilia Osak, M. Mendrycka, Zuzanna Trześniewska-Ofiara
{"title":"Bigels as novel systems for the delivery active compounds from Centella asiatica","authors":"Agnieszka Kulawik-Pióro, Emilia Osak, M. Mendrycka, Zuzanna Trześniewska-Ofiara","doi":"10.1080/1539445x.2023.2243922","DOIUrl":"https://doi.org/10.1080/1539445x.2023.2243922","url":null,"abstract":"","PeriodicalId":22140,"journal":{"name":"Soft Materials","volume":" ","pages":""},"PeriodicalIF":1.2,"publicationDate":"2023-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49097326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-07-03DOI: 10.1080/1539445X.2023.2203719
Hien-Phuong Le, T. Tran, Dat-Quoc Do, Khanh-Ngoc Trinh-Phan, Le-Giang Tran, V. Vo, T. Nguyen
ABSTRACT Most xanthan gum-based hydrogels are crosslinked by physical methods, but they typically have inadequate mechanical strength and low thermal, pH, and salt stability. To improve the physicochemical properties of XG-based hydrogels, this study applied periodate oxidation of XG to produce ring-opened products with dialdehyde groups for forming chemically crosslinked hydrogels. The research investigated the effects of oxidized xanthan gum (OXG) at different degrees on the properties of its hydrogels with N,O-carboxymethyl chitosan (NOCC), a water-soluble chitosan derivative. Results show that the rigidity and brittleness of NOCC/OXG hydrogels were enhanced with the increased oxidation of XG. Additionally, the swelling ratio of NOCC/OXG hydrogels was increased by 3.5 times and the degradation rate was reduced by 1.5 times. These hydrogels are promising biomaterials for drug delivery, cell therapy, or tissue regeneration applications.
大多数黄原胶基水凝胶通过物理方法交联，但它们通常具有不足的机械强度和较低的热、pH和盐稳定性。为了改善XG基水凝胶的物理化学性质，本研究采用高碘酸盐氧化XG制备开环产物，形成具有双醛基团的化学交联水凝胶。研究了不同程度氧化黄原胶(OXG)对水溶性壳聚糖衍生物N, o -羧甲基壳聚糖(NOCC)水凝胶性能的影响。结果表明:NOCC/OXG水凝胶的刚性和脆性随XG氧化量的增加而增强;NOCC/OXG水凝胶的溶胀率提高了3.5倍，降解率降低了1.5倍。这些水凝胶是很有前途的生物材料，用于药物输送，细胞治疗或组织再生应用。
{"title":"Effects of oxidation degree on the physicochemical properties of xanthan gum hydrogels containing N,O-carboxymethyl chitosan","authors":"Hien-Phuong Le, T. Tran, Dat-Quoc Do, Khanh-Ngoc Trinh-Phan, Le-Giang Tran, V. Vo, T. Nguyen","doi":"10.1080/1539445X.2023.2203719","DOIUrl":"https://doi.org/10.1080/1539445X.2023.2203719","url":null,"abstract":"ABSTRACT Most xanthan gum-based hydrogels are crosslinked by physical methods, but they typically have inadequate mechanical strength and low thermal, pH, and salt stability. To improve the physicochemical properties of XG-based hydrogels, this study applied periodate oxidation of XG to produce ring-opened products with dialdehyde groups for forming chemically crosslinked hydrogels. The research investigated the effects of oxidized xanthan gum (OXG) at different degrees on the properties of its hydrogels with N,O-carboxymethyl chitosan (NOCC), a water-soluble chitosan derivative. Results show that the rigidity and brittleness of NOCC/OXG hydrogels were enhanced with the increased oxidation of XG. Additionally, the swelling ratio of NOCC/OXG hydrogels was increased by 3.5 times and the degradation rate was reduced by 1.5 times. These hydrogels are promising biomaterials for drug delivery, cell therapy, or tissue regeneration applications.","PeriodicalId":22140,"journal":{"name":"Soft Materials","volume":"21 1","pages":"229 - 236"},"PeriodicalIF":1.2,"publicationDate":"2023-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45806908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-07-03DOI: 10.1080/1539445X.2023.2235329
S. Shoarinejad, Nanor Markarian
ABSTRACT We present a theoretical study of the orientational and electrical behaviors of a cholesteric liquid crystal dispersed with ferroelectric nanoparticles. We assume a soft planar coupling between the liquid crystal molecules and the nanoparticles. We consider two spiral structures in the ferroelectric nano-dispersed system under an external electric field. This assumption is due to the fact that the director and the polarization vector would have different pitches of spiral structure. We study the behavior of the average polarization and the pitch of the helical structure as a function of the field strength. The impact of ferroelectric nanoparticles on cholesteric-nematic phase transition is investigated by calculating the critical electric field. The influence of field strength and material parameters on the phase transition is also discussed. The calculations are based on a developed continuum theory and a modified form of free energy for the helical supramolecular structure. The influence of nanoparticle volume fraction on the helix unwinding of both spiral structures is studied. It is found that an electric field with a sufficiently high strength causes an increase in the pitch of the helical structure of polarization. We obtain a critical volume fraction of nanoparticles, after which the pitch of the polarization helical structure differs from the director pitch.
{"title":"Structural transition in a ferroelectric nano-dispersed cholesteric liquid crystal","authors":"S. Shoarinejad, Nanor Markarian","doi":"10.1080/1539445X.2023.2235329","DOIUrl":"https://doi.org/10.1080/1539445X.2023.2235329","url":null,"abstract":"ABSTRACT We present a theoretical study of the orientational and electrical behaviors of a cholesteric liquid crystal dispersed with ferroelectric nanoparticles. We assume a soft planar coupling between the liquid crystal molecules and the nanoparticles. We consider two spiral structures in the ferroelectric nano-dispersed system under an external electric field. This assumption is due to the fact that the director and the polarization vector would have different pitches of spiral structure. We study the behavior of the average polarization and the pitch of the helical structure as a function of the field strength. The impact of ferroelectric nanoparticles on cholesteric-nematic phase transition is investigated by calculating the critical electric field. The influence of field strength and material parameters on the phase transition is also discussed. The calculations are based on a developed continuum theory and a modified form of free energy for the helical supramolecular structure. The influence of nanoparticle volume fraction on the helix unwinding of both spiral structures is studied. It is found that an electric field with a sufficiently high strength causes an increase in the pitch of the helical structure of polarization. We obtain a critical volume fraction of nanoparticles, after which the pitch of the polarization helical structure differs from the director pitch.","PeriodicalId":22140,"journal":{"name":"Soft Materials","volume":"21 1","pages":"293 - 305"},"PeriodicalIF":1.2,"publicationDate":"2023-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43142083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-07-03DOI: 10.1080/1539445X.2023.2232773
J. F. Dethan
ABSTRACT Thermal conductivity of hydrogenated hexagonal boron nitride (h-BN) nanosheets was investigated using molecular dynamics simulation method. A newly parameterized reactive force field (ReaxFF) for hydrogen and h-BN interactions was used. ReaxFF was used due to its higher accuracy compared to other simpler interatomic potentials. Accurate thickness selection of a monolayer h-BN nanosheet has been shown to produce high thermal conductivity values for pristine armchair and zigzag nanosheets. It was further found that hydrogenation diminishes thermal conductivity of hydrogenated h-BN nanosheets. This reduction in thermal conductivity was due to the occurrence of sp2 to sp3 bonding transition when hydrogen atoms were placed on top of B and N atoms. The increase in temperature was also found to diminish thermal conductivity due to the occurrence of phonon–phonon scattering at higher temperatures. N-vacancy defect has then been shown to exhibit lower thermal conductivity compared to B-vacancy defect. Furthermore, the removal of more atoms contributes to higher decline in thermal conductivity. However, vacancy defect constructed along vertical direction provides the highest reduction in thermal conductivity. It is expected that this work provides useful insights for the design of an effective hydrogen storage system using these novel h-BN nanosheets.
{"title":"Thermal conductivity of hydrogenated h-BN nanosheets: a reactive force field study","authors":"J. F. Dethan","doi":"10.1080/1539445X.2023.2232773","DOIUrl":"https://doi.org/10.1080/1539445X.2023.2232773","url":null,"abstract":"ABSTRACT Thermal conductivity of hydrogenated hexagonal boron nitride (h-BN) nanosheets was investigated using molecular dynamics simulation method. A newly parameterized reactive force field (ReaxFF) for hydrogen and h-BN interactions was used. ReaxFF was used due to its higher accuracy compared to other simpler interatomic potentials. Accurate thickness selection of a monolayer h-BN nanosheet has been shown to produce high thermal conductivity values for pristine armchair and zigzag nanosheets. It was further found that hydrogenation diminishes thermal conductivity of hydrogenated h-BN nanosheets. This reduction in thermal conductivity was due to the occurrence of sp2 to sp3 bonding transition when hydrogen atoms were placed on top of B and N atoms. The increase in temperature was also found to diminish thermal conductivity due to the occurrence of phonon–phonon scattering at higher temperatures. N-vacancy defect has then been shown to exhibit lower thermal conductivity compared to B-vacancy defect. Furthermore, the removal of more atoms contributes to higher decline in thermal conductivity. However, vacancy defect constructed along vertical direction provides the highest reduction in thermal conductivity. It is expected that this work provides useful insights for the design of an effective hydrogen storage system using these novel h-BN nanosheets.","PeriodicalId":22140,"journal":{"name":"Soft Materials","volume":"21 1","pages":"271 - 279"},"PeriodicalIF":1.2,"publicationDate":"2023-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49389044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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