Understanding changes in thermodynamic and transport properties during adsorption is crucial for the thermal management of metal-organic frameworks, which also imposes significant challenges for improved performance and energy density of adsorption system. Because of phase transitions in the intermolecular interactions involved in the adsorption phenomena, transport properties including the thermal conductivity exhibit interesting behaviors, yet fully understood. This study employs detailed molecular dynamics simulations to replicate the methane/Cu-BTC adsorption phenomenon for the evaluation of their thermal conductivities across different pressures and temperatures. The molecular simulations show that the thermal conductivities of both the adsorbent (Cu-BTC) and adsorbate (methane, adsorbed phase) vary notably during adsorption processes. Using the concepts of the change in the degree of free movements of the adsorbate molecules and atomic vibration of adsorbent, the reduction of the adsorbate thermal conductivity (∼70-93%) and increase thermal conductivity of the adsorbent (up to 3 times) in Cu-BTC+CH pair are explained.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11298659 | PMC |
| http://dx.doi.org/10.1016/j.isci.2024.110449 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Aminobenzoic Acid Covalently Modified Polyoxotungstates Based on {XW} Clusters with Proton Conductivity Property.
Inorg Chem
January 2025
Henan Key Laboratory of Polyoxometalate Chemistry, College of Chemistry and Molecular Sciences, Henan University, Kaifeng, Henan 475004, P. R. China.
Three cases of aminobenzoic acid hybrid polyoxotungstates, Na(HO)[(HPWO) (OCCHNH)]·7HO (), K(HO)[(AsWO)(OCCHNH)]·4HO (), and [(HN(CH)]Na(HO)[(SbWO) (OCCHNH)]·7HO (), were successfully synthesized. This is the first report of the successful assembly of the hexanuclear {XW} (X = HP, As, or Sb) clusters and organic carboxylic acid (para aminobenzoic acid) ligands. All three hybrids feature a common {XW} unit composed of a six-membered {WO} octahedral ring capped by one {XO} trigonal pyramid.
View Article and Find Full Text PDFCovalent organic frameworks and their composites as enhanced energy storage materials.
Chem Commun (Camb)
January 2025
Sardar Vallabhbhai National Institute of Technology, Ichchanath, Surat-395 007, Gujarat, India.
The advancement in materials chemistry promoted the growth of energy storage systems such as capacitors, supercapacitors and batteries. Covalent organic frameworks and nanomaterials have significantly improved the performance of various energy storage systems. Because of the unique properties of these materials, like high surface area, tunable architectures, and enhanced conductivity, researchers have developed effective and durable energy storage solutions for multiple applications.
View Article and Find Full Text PDFThermoelectric Properties of a Light Compound FeS: the Role of Electron Correlation Strengthened Spin-Orbital Coupling.
Small
January 2025
Center of Quantum Materials and Devices, College of Physics, Chongqing University, Chongqing, 401331, China.
Spin-orbit coupling (SOC) induced nontrivial bandgap and complex Fermi surface has been considered to be profitable for thermoelectrics, which, however, is generally appreciable only in heavy elements, thereby detrimental to practical application. In this study, the SOC-driven extraordinary thermoelectric performance in a light 2D material Fe₂S₂ is demonstrated via first-principles calculations. The abnormally strong SOC, induced by electron correlation through 3d orbitals polarization, significantly renormalizes the band structures, which opens the bandgap via Fe 3d orbitals inversion, exposes the second conduction valley with weak electron-phonon coupling, and aligns the energy of Fe 3d and S 3p orbitals with divergent momentum in valence band.
View Article and Find Full Text PDFPreparation of anti-shrinkage branched poly (butylene succinate-co-butylene terephthalate)/cellulose nanocrystal foam with excellent degradability and thermal insulation.
Int J Biol Macromol
January 2025
State Key Laboratory of Chemical Engineering, Shanghai Key Laboratory of Multiphase Materials Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China. Electronic address:
Branched poly (butylene succinate-co-butylene terephthalate) (BPBST) was synthesized by in-situ polycondensation to enhance the foamability of poly (butylene succinate-co-butylene terephthalate) (PBST) and was blended with cellulose nanocrystals (CNC) to address foam shrinkage. The introduction of 2 wt% CNC increased the crystallization temperature of BPBST from 66.6 °C to 87.
View Article and Find Full Text PDFMagnesium chloride-infused chitosan-poly (vinyl alcohol) electrolyte films: A versatile solution for energy storage devices.
Int J Biol Macromol
January 2025
Department of Chemistry, Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal 576104, Karnataka, India.
The potential of advanced energy storage devices lies in using solid biodegradable polymer electrolytes. This study is focused on a solid blend polymer electrolyte (SBPE) film based on chitosan (CS)-poly (vinyl alcohol) (PVA) blend matrix doped with magnesium chloride (MgCl) salt via solution casting. The interaction of MgCl was verified via X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!