Coupling of sorption and deformation in soft nanoporous polymers: Molecular simulation and poromechanics

Chen, Mingyang; Coasne, Benoît; Derome, Dominique; Carmeliet, Jan

doi:10.1016/j.jmps.2019.103830

Cited by 23 publications

(27 citation statements)

References 57 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Such an approach was developed in the context of amorphous polymeric media (e.g., natural carbons, cellulose), starting from the thermodynamic framework of poromechanics [295]. This theory relates the adsorption-induced pressure to the adsorption isotherm directly, according to the expression [296][297][298]:…”

Section: M-s-h Magnesium Silicate Hydrates (M-s-hmentioning

confidence: 99%

Advances in atomistic modeling and understanding of drying shrinkage in cementitious materials

Qomi

Brochard

Honório

et al. 2021

Cement and Concrete Research

View full text Add to dashboard Cite

Section: M-s-h Magnesium Silicate Hydrates (M-s-hmentioning

confidence: 99%

Advances in atomistic modeling and understanding of drying shrinkage in cementitious materials

Qomi

Brochard

Honório

et al. 2021

Cement and Concrete Research

View full text Add to dashboard Cite

“…5b). 50 The measured surface areas for LNP/Ar was 35.94 m 2 g −1 which was increased to 87.16 and 94.79 m 2 g −1 for LNP 923 C15 and LNP 923 C25, respectively, which can lead to more contact between active material surface and electrolyte that facilitates the electrochemical reactions. The d BET was calculated from specific area is 0.017 μm and 0.016 μm for LNP 923 C15 and LNP 923 C25, respectively (d BET = 6/(ρ A BET ) SIV.…”

Section: Resultsmentioning

confidence: 93%

Electrochemical Performance of Carbon Modified LiNiPO₄ as Li-Ion Battery Cathode: A Combined Experimental and Theoretical Study

Nasir

Santoki

2020

J. Electrochem. Soc.

View full text Add to dashboard Cite

This study demonstrates the synthesis of olivine LiNiPO 4 and carbon modified LiNiPO 4 (LNP/C-composites) cathode materials for use in lithium-ion batteries (LIBs) synthesized via non aqueous sol-gel process. The LNP/C-composites were fabricated through high energy ball-milling of LiNiPO 4 with different weight ratios of conductive carbon black. The electrochemical performance of LiNiPO 4 has been considerably improved by modifying the material with conductive carbon black which enhanced cathode performance as thoroughly studied by electrochemical analysis. Discharge capacities of LNP/C-composite cathodes with 25 wt% carbon were 175 mAh g −1 , 150 mAh g −1 and 125 mAh g −1 with corresponding capacity retention of 82.7%, 84.1% and 82.2% after 100 cycles at 0.05C, 0.1C and 1C rates, respectively. High-temperature electrochemical impedance spectra correspond to decreased charge transfer resistance with increased electronic conductivity and minimum cell polarization for the LNP/C powders. Additionally, the inflow of lithium-ion flux in cathode particle was simulated by using phase-field modeling indicating the coexistence of Li-poor and Li-rich phases during charging and discharging processes. The findings are significant for the development of optimal battery electrode materials as the methodology and insights used are readily transferable to other ioninsertion based electrodes.

show abstract

“…Based on the coupling between sorption and deformation, the element can switch its own states upon the influence of its neighbors, which finally leads to hysteresis in both sorption and deformation. One can refer to References [116,117] for further details.…”

Section: Upscalingmentioning

confidence: 99%

Wood–Moisture Relationships Studied with Molecular Simulations: Methodological Guidelines

Chen

Zhang

Shomali

et al. 2019

Forests

View full text Add to dashboard Cite

This paper aims at providing a methodological framework for investigating wood polymers using atomistic modeling, namely, molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations. Atomistic simulations are used to mimic water adsorption and desorption in amorphous polymers, make observations on swelling, mechanical softening, and on hysteresis. This hygromechanical behavior, as observed in particular from the breaking and reforming of hydrogen bonds, is related to the behavior of more complex polymeric composites. Wood is a hierarchical material, where the origin of wood-moisture relationships lies at the nanoporous material scale. As water molecules are adsorbed into the hydrophilic matrix in the cell walls, the induced fluid–solid interaction forces result in swelling of these cell walls. The interaction of the composite polymeric material, that is the layer S2 of the wood cell wall, with water is known to rearrange its internal material structure, which makes it moisture sensitive, influencing its physical properties. In-depth studies of the coupled effects of water sorption on hygric and mechanical properties of different polymeric components can be performed with atomistic modeling. The paper covers the main components of knowledge and good practice for such simulations.

show abstract

Coupling of sorption and deformation in soft nanoporous polymers: Molecular simulation and poromechanics

Cited by 23 publications

References 57 publications

Advances in atomistic modeling and understanding of drying shrinkage in cementitious materials

Advances in atomistic modeling and understanding of drying shrinkage in cementitious materials

Electrochemical Performance of Carbon Modified LiNiPO₄ as Li-Ion Battery Cathode: A Combined Experimental and Theoretical Study

Wood–Moisture Relationships Studied with Molecular Simulations: Methodological Guidelines

Contact Info

Product

Resources

About

Coupling of sorption and deformation in soft nanoporous polymers: Molecular simulation and poromechanics

Cited by 23 publications

References 57 publications

Advances in atomistic modeling and understanding of drying shrinkage in cementitious materials

Advances in atomistic modeling and understanding of drying shrinkage in cementitious materials

Electrochemical Performance of Carbon Modified LiNiPO4 as Li-Ion Battery Cathode: A Combined Experimental and Theoretical Study

Wood–Moisture Relationships Studied with Molecular Simulations: Methodological Guidelines

Contact Info

Product

Resources

About

Electrochemical Performance of Carbon Modified LiNiPO₄ as Li-Ion Battery Cathode: A Combined Experimental and Theoretical Study