Structure and dynamics of ions in dipolar solvents: a coarse-grained simulation study

Liang, Jicai; Wei, Hao; Yu, Kaifeng; Lin, Chengjiang; Li, Hongfei; Ding, Mingming; Duan, Xiaozheng

doi:10.1039/d1sm00583a

Cited by 26 publications

(43 citation statements)

References 47 publications

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“…46,47 We have developed a molecular dynamics simulation algorithm based on the Stockmayer-fluid model to investigate the multi-body correlations between ion–ion, ion–dipole, and dipole–dipole interactions in ion-containing liquids with and without the application of the electric field. 24 Using this simulation algorithm, we have also illustrated the microscopic mechanisms for the diminishing of ionic clusters caused by higher dielectric solvent addition in solution, which clarifies the experimentally observed noise reduction of ionic current in nanopore detection for ionic polymers. 22 In these models, the solvent molecules are considered as symmetric dipoles.…”

Section: Introductionsupporting

confidence: 67%

“…22 Our previous MD simulations based on the Stockmayer fluid model also demonstrate some nontrivial structural and dynamical properties in ionic solution caused by the coupling of ion solvation and ionic correlation. 24…”

Section: Resultsmentioning

confidence: 99%

“…1, following the derivation of our prior works and other previous studies. 10,22,24,55–66 The ions and PEs considered in this study are all hydrophilic.…”

Section: Model and Simulation Detailsmentioning

confidence: 99%

“…This effect is termed “ion solvation”, which was firstly proposed by Debye a century ago and has been extensively studied in the past few decades. 17–24 Most importantly, the effects of electrostatic correlations and ion solvation can naturally intercouple with each other, and this intercoupling can be further drastically amplified by the chain connectivity in PE solutions. Specifically, the dipolar solvent molecules orient around the ionic species and cause the alternation of the local dielectric properties of the solvent; and conversely, the altered dielectric properties of the reoriented dipolar molecules can further affect the electrostatic interactions between ionic species.…”

Section: Introductionmentioning

confidence: 99%

“…In particular, this work makes further progress in the study of the effects of asymmetric dipolar solvents on the structures of polyelectrolyte solutions, based on our previous studies on ion–dipole multibody interactions. 21,24 In Section 4, we summarize our study and confer some concluding remarks.…”

Section: Introductionmentioning

confidence: 99%

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Section: Introductionsupporting

confidence: 67%

Section: Resultsmentioning

confidence: 99%

“…1, following the derivation of our prior works and other previous studies. 10,22,24,55–66 The ions and PEs considered in this study are all hydrophilic.…”

Section: Model and Simulation Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Alcohol‐Processable All‐Polymer n‐Type Thermoelectrics

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et al. 2024

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The general strategy for n‐type organic thermoelectric is to blend n‐type conjugated polymer hosts with small molecule dopants. In this work, all‐polymer n‐type thermoelectric is reported by dissolving a novel n‐type conjugated polymer and a polymer dopant, poly(ethyleneimine) (PEI), in alcohol solution, followed by spin‐coating to give polymer host/polymer dopant blend film. To this end, an alcohol‐soluble n‐type conjugated polymer is developed by attaching polar and branched oligo (ethylene glycol) (OEG) side chains to a cyano‐substituted poly(thiophene‐alt‐co‐thiazole) main chain. The main chain results in the n‐type property and the OEG side chain leads to the solubility in hexafluorineisopropanol (HFIP). In the polymer host/polymer dopant blend film, the Coulombic interaction between the dopant counterions and the negatively charged polymer chains is reduced and the ordered stacking of the polymer host is preserved. As a result, the polymer host/polymer dopant blend exhibits the power factor of 36.9 µW m−1 K−1, which is one time higher than that of the control polymer host/small molecule dopant blend. Moreover, the polymer host/polymer dopant blend shows much better thermal stability than the control polymer host/small molecule dopant blend. This research demonstrates the high performance and excellent stability of all‐polymer n‐type thermoelectric.

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

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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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Structure and dynamics of ions in dipolar solvents: a coarse-grained simulation study

Abstract: We employ the coarse-grained molecular dynamics simulation to investigate the fundamental structural and dynamic properties of the ionic solution with and without the application of the electric field. Our simulations,...

Cited by 26 publications

References 47 publications

Structures of cationic and anionic polyelectrolytes in aqueous solutions: the sign effect

Structures of cationic and anionic polyelectrolytes in aqueous solutions: the sign effect

Alcohol‐Processable All‐Polymer n‐Type Thermoelectrics

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

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