Flexible lithium-ion batteries (LIBs) have recently attracted increasing attention with the fast development of bendable electronic systems. Herein, a facile and template-free solvothermal method is presented for the fabrication of hybrid yolk-shell CoS2 and nitrogen-doped graphene (NG) sheets. The yolk-shell architecture of CoS2 encapsulated with NG coating is designed for the dual protection of CoS2 to address the structural and interfacial stability concerns facing the CoS2 anode. The as-prepared composite can be assembled into a film, which can be used as a binder-free and flexible electrode for LIBs that does not require any carbon black conducting additives or current collectors. When evaluating lithium-storage properties, such a flexible electrode exhibits a high specific capacity of 992 mAh g(-1) in the first reversible discharge capacity at a current rate of 100 mA g(-1) and high reversible capacity of 882 mAh g(-1) after 150 cycles with excellent capacity retention of 89.91%. Furthermore, a reversible capacity as high as 655 mAh g(-1) is still achieved after 50 cycles even at a high rate of 5 C due to the yolk-shell structure and NG coating, which not only provide short Li-ion and electron pathways, but also accommodate large volume variation.

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The diffusion coefficients (D s ), viscosities (η), and structural properties of carbon dioxide (CO 2 ) have been studied using molecular dynamics (MD) simulation. Three fully flexible models (MSM-flex, EPM2-flex, and TraPPE-flex) from the literature are used to model CO 2 . Present simulations have extended the temperature range from 223 K to 450 K and pressures up to 200 MPa for the first time. Generally, the simulation results show a good agreement with the experimental ones. The overall satisfaction of the EPM2-flex model is found to be the best, with an average absolute relative deviation of 6.83 % for D s and of 2.87 % for η, respectively. However, the TraPPE-flex model performs best at low temperatures below 273 K. Meanwhile, the lifetime of CO 2 molecules in the first solvation shell (τ s ) is calculated, and the qualitative correlation between τ s and D s as well as τ s and η is discussed. Finally, the structures of CO 2 fluid in different thermodynamic states are investigated by calculating radial distribution functions and using a clustering algorithm.

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The binary infinite dilute diffusion coefficients, D₁₂(∞), of some alkylbenzenes (Ph-C(n), from Ph-H to Ph-C12) from 313 K to 333 K at 15 MPa in supercritical carbon dioxide (scCO2) have been studied by molecular dynamics (MD) simulation. The MD values agree well with the experimental ones, which indicate MD simulation technique is a powerful way to predict and obtain diffusion coefficients of solutes in supercritical fluids. Besides, the local structures of Ph-C(n)/CO2 fluids are further investigated by calculating radial distribution functions and coordination numbers. It qualitatively convinces that the first solvation shell of Ph-C(n) in scCO2 is significantly influenced by the structure of Ph-C(n) solute. Meanwhile, the mean end-to-end distance, the mean radius of gyration and dihedral angle distribution are calculated to gain an insight into the structural properties of Ph-C(n) in scCO2. The abnormal trends of radial distribution functions and coordination numbers can be reasonably explained in term of molecular flexibility. Moreover, the computed results of dihedral angle clarify that flexibility of long-chain Ph-C(n) is the result of internal rotation of C-C single bond (σ(c-c)) in alkyl chain. It is interesting that compared with n-alkane, because of the existence of benzene ring, the flexibility of alkyl chain in Ph-C(n) with same carbon atom number is significantly reduced, as a result, the carbon chain dependence of diffusion behaviors for long-chain n-alkane (n ≥ 5) and long-chain Ph-C(n) (n ≥ 4) in scCO2 are different.