Effects of temperature on microstructures of MSA-type electroplating solution: a coarse-grained molecular dynamics simulation

Li, Teng; Liang, Ce; Yu, Kaifeng; Li, Jichen; Lin, Chengjiang; Li, Hongfei; Xu, Yongzi; Cai, Shanshan; Zhu, Qingsheng; Huang, Qingrong; Xing, Wei; Duan, Xiaozheng

doi:10.1039/d3cp03342b

“…We further employ MD simulations to study the structural properties of the IDTBT films (modeled as the bulk IDTBT polymers). We construct the MD model based on our previous simulations and other references, [57][58][59][60][61][62][63][64][65][66][67][68] and perform the simulations using the Largescale Atomic/Molecular Massively Parallel Simulator (LAMMPS); 69 please see the ESI † for the model (Fig. S3) and simulation details.…”

Section: Microstructures Of Idtbt Filmsmentioning

confidence: 99%

Improving the hole mobility of conjugated semiconducting polymer films by fast backbone aggregation during the film formation process

Jin,

Li,

Li

et al. 2024

J. Mater. Chem. C

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Multi‐Template‐Guided Synthesis of High‐Dimensional Molecular Assemblies for Humidity Gradient‐Based Power Generators

Li,

Duan,

Cui

et al. 2024

Angewandte Chemie

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Systematically orchestrating fundamental building blocks into intricate high‐dimensional molecular assemblies at molecular level is imperative for multifunctionality integration. However, this remains a formidable task in crystal engineering due to the dynamic nature of inorganic building blocks. Herein, we develop a multi‐template‐guided strategy to control building blocks. The coordination modes of ligands and the spatial hindrance of anionic templates are pivotal in dictating the overall structures. Flexible multi‐dentate linkers selectively promote the formation of oligomeric assembly ([TeO3(Mo2O2S2)3O2(OH)(C5O2H7)3]4‐ {TeMo6}) into tetrahedral cages ([(TeO3)4(Mo2O2S2)12(OH)12(C9H9O4P)6]8‐ {Te4Mo24} and [(AsO4)4(Mo2O2S2)12(OH)12(C9H9O6)4]12‐ {As4Mo24}), while steric hindrance from anionic templates further assists in assembling cages into an open quadruply twisted Möbius nanobelt ([(C6H5O3P)8(Mo2O2S2)24(OH)24(C8H10O4)12]16‐ {P8Mo48}). Among these structures, the hydrophilic‐hydrophobic hybrid cage {Te4Mo24} emerges as an exemplary molecular model for proton conduction and serves as a prototype for humidity gradient‐based power generators (HGPGs). The Te4Mo24‐PVDF‐based HGPG (PVDF = Poly(vinylidene fluoride)) exhibits notable stability and power generation, yielding an open‐circuit voltage of 0.51 V and a current density of 77.8 nA cm‐2 at room temperature and 90% relative humidity (RH). Further insights into the interactions between water molecules and microscale molecules within the generator are achieved through molecular dynamics simulations. This endeavor unveils a universal strategy for synthesizing multifunctional integration molecules.

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Multi‐Template‐Guided Synthesis of High‐Dimensional Molecular Assemblies for Humidity Gradient‐Based Power Generators

Li,

Duan,

Cui

et al. 2024

Angew Chem Int Ed

0

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Systematically orchestrating fundamental building blocks into intricate high‐dimensional molecular assemblies at molecular level is imperative for multifunctionality integration. However, this remains a formidable task in crystal engineering due to the dynamic nature of inorganic building blocks. Herein, we develop a multi‐template‐guided strategy to control building blocks. The coordination modes of ligands and the spatial hindrance of anionic templates are pivotal in dictating the overall structures. Flexible multi‐dentate linkers selectively promote the formation of oligomeric assembly ([TeO3(Mo2O2S2)3O2(OH)(C5O2H7)3]4‐ {TeMo6}) into tetrahedral cages ([(TeO3)4(Mo2O2S2)12(OH)12(C9H9O4P)6]8‐ {Te4Mo24} and [(AsO4)4(Mo2O2S2)12(OH)12(C9H9O6)4]12‐ {As4Mo24}), while steric hindrance from anionic templates further assists in assembling cages into an open quadruply twisted Möbius nanobelt ([(C6H5O3P)8(Mo2O2S2)24(OH)24(C8H10O4)12]16‐ {P8Mo48}). Among these structures, the hydrophilic‐hydrophobic hybrid cage {Te4Mo24} emerges as an exemplary molecular model for proton conduction and serves as a prototype for humidity gradient‐based power generators (HGPGs). The Te4Mo24‐PVDF‐based HGPG (PVDF = Poly(vinylidene fluoride)) exhibits notable stability and power generation, yielding an open‐circuit voltage of 0.51 V and a current density of 77.8 nA cm‐2 at room temperature and 90% relative humidity (RH). Further insights into the interactions between water molecules and microscale molecules within the generator are achieved through molecular dynamics simulations. This endeavor unveils a universal strategy for synthesizing multifunctional integration molecules.

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Effects of temperature on microstructures of MSA-type electroplating solution: a coarse-grained molecular dynamics simulation

Abstract: In this study, we employ coarse-grained molecular dynamics simulations to explore the microstructure of MSA(Methanesulfonic acid)-type electroplating solution, containing Sn(MSA)2 as the primary salt, MSA as the stabilizer, amphiphilic alkylphenol...

Cited by 3 publications

References 60 publications

Improving the hole mobility of conjugated semiconducting polymer films by fast backbone aggregation during the film formation process

Improving the hole mobility of conjugated semiconducting polymer films by fast backbone aggregation during the film formation process

Multi‐Template‐Guided Synthesis of High‐Dimensional Molecular Assemblies for Humidity Gradient‐Based Power Generators

Multi‐Template‐Guided Synthesis of High‐Dimensional Molecular Assemblies for Humidity Gradient‐Based Power Generators

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