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Shuangqing Sun,Yan Wang,Congtai Yuan,Hongbing Wang,Wendong Wang,Jianhui Luo,Chunling Li,Songqing Hu 한국공업화학회 2020 Journal of Industrial and Engineering Chemistry Vol.82 No.-
Experiment and molecular dynamics simulation were carried out to study the tunable stability of oilcontainingSDS-stabilized Nitrogen-in-water foam. The experimental results show that the foam stabilitycould be tuned by the concentrations of SDS and modified SiO2 nanoparticles. In the foam systems with alow SDS concentration (0.2 wt.%), the foams show poor stability and the foam stability was almost notaffected by the addition of modified SiO2 nanoparticles. The foam stability was greatly improved atmoderate SDS concentration (0.5 wt.%), it enhancedfirst and then weakened with the increase ofmodified SiO2 concentration, and the half-life time achieved a maximum value of 1292 s at 0.05 wt.%modified SiO2. However, at high SDS concentration (0.8 wt.%), the foam stability was pretty good exceptfor when the modified SiO2 concentration is too high (>0.2 wt.%). The microscopic mechanism wasobtained by investigating the structural and dynamic properties of the foamfilm. The simulation workshowed consistent results of foam stability with the experimental results. Moreover, it also revealed thatthe concentration and configuration of SDS will affect its interaction with SiO2 and oil molecule, which iscritical to foam stability.
Application of molecular dynamics simulation in self-assembled cancer nanomedicine
Xueli Xu,Ao Liu,Shuangqing Liu,Yanling Ma,Xinyu Zhang,Meng Zhang,Jinhua Zhao,Shuo Sun,Xiao Sun 한국생체재료학회 2023 생체재료학회지 Vol.27 No.00
Self-assembled nanomedicine holds great potential in cancer theragnostic. The structures and dynamics of nanomedicine can be affected by a variety of non-covalent interactions, so it is essential to ensure the self-assembly process at atomic level. Molecular dynamics (MD) simulation is a key technology to link microcosm and macroscale. Along with the rapid development of computational power and simulation methods, scientists could simulate the specific process of intermolecular interactions. Thus, some experimental observations could be explained at microscopic level and the nanomedicine synthesis process would have traces to follow. This review not only outlines the concept, basic principle, and the parameter setting of MD simulation, but also highlights the recent progress in MD simulation for self-assembled cancer nanomedicine. In addition, the physicochemical parameters of self-assembly structure and interaction between various assembled molecules under MD simulation are also discussed. Therefore, this review will help advanced and novice researchers to quickly zoom in on fundamental information and gather some thoughtprovoking ideas to advance this subfield of self-assembled cancer nanomedicine.
Yan Tong,Cheng Meng,Liu Junhao,Sun Shuangqing,Hu Songqing 한국탄소학회 2022 Carbon Letters Vol.32 No.7
Doping graphene to epoxy resins can improve the protective ability of the coating, but the lack of active anticorrosion function greatly limits its application in the field of anticorrosion. Herein, N/S-rich few-layer-graphene (N/S-FLG) was prepared and adopted to endow epoxy coating with dual passive/active corrosion protection. The obtained amphiphilic N/S-FLG is highly dispersed in the epoxy coating, giving rise to the enhanced hosting effect for graphene defects, avoiding the interface corrosion and blocking the penetration of corrosive species. Furthermore, the doping of N and S endows graphene sheets favourable catalytic ability for corrosive oxygen, actively eliminating its contribution to metal corrosion. Under this dual effect, the passive and active anticorrosion properties of epoxy coating are simultaneously enhanced. The coating with 1 wt% N/S-FLG reduces the corrosion rate of metal to 6.5 × 10–5 mm/a, exhibiting almost no corrosion. The proposed concept of introducing nanocatalytic N/S-FLG is facile and eco-friendly, and will undoubtedly promote the practical application of anticorrosion coatings.
Yan Wang,Hongbing Wang,Chunling Li,Shuangqing Sun,Songqing Hu 한국공업화학회 2021 Journal of Industrial and Engineering Chemistry Vol.97 No.-
Dissipative particle dynamics (DPD) simulations were applied to investigate the effect of SiO2nanoparticles (SNPs) modified with different tertiary amine chain length and concentration on O/Wemulsion properties, the influence mechanism was also revealed from the molecular level. On this basis,the influence of the modified SNPs volume fraction in the emulsion system was studied. The resultsshowed that with the increase number of tertiary amine chain alkyl carbon, the stability of the originalemulsion system wasfirst enhanced and then weakened while the responsiveness of the protonatedemulsion system wasfirst weakened and then slightly enhanced, the number of tertiary amine chainsmodified on SNPs has the same influence rule on emulsion performance, which was determined by thehydrophobicity of modified SNPs. In addition, with the increase of the modified SNPs volume fraction inthe emulsion system, the stability of the emulsion is gradually enhanced. However, when the volumefraction of SiO2 exceeds 3%, the amplitude of stability enhancement decreases. The increase in theinteraction energy between oil droplets in the equilibrium process is caused by emulsion fusion, which inturn is affected by SNPs. The repulsive force between oil and water is greater than that between two oildrops, which is the reason for the oil drop fusion. The presence of SNPs can reduce the repulsive forcebetween oil and water to different degrees, thus slowing down the fusion of emulsion.