Cellulose is a sustainable biopolymer, being renewable and abundant, non-toxic, biodegradable, and easily functionalizable. However, the development of hydrogels for tissue engineering applications presents significant challenges that require interdisciplinary expertise, given the intricate and dynamic nature of the human body. This paper delves into current research focused on creating advanced cellulose-based hydrogels with tailored mechanical, biological, chemical, and surface properties. These hydrogels show promise in healing, regenerating, and even replacing human tissues and organs. The synthesis of these hydrogels employs a range of innovative techniques, including supramolecular chemistry, click chemistry, enzyme-induced crosslinking, ultrasound, photo radiation, high-energy ionizing radiation, 3D printing, and other emerging methods. In the realm of tissue engineering, various types of hydrogels are explored, such as stimuli-responsive, hybrid, injectable, bio-printed, electrospun, self-assembling, self-healing, drug-releasing, biodegradable, and interpenetrating network hydrogels. Moreover, these materials can be further enhanced by incorporating cell growth factors, biological molecules, or by loading them with cells or drugs. Looking ahead, future research aims to engineer and tailor hydrogels to meet specific needs. This includes exploring safer and more sustainable materials and synthesis techniques, identifying less invasive application methods, and translating these studies into practical applications.

We computationally investigate the hydrogen storage properties of C12 carbyne structure decorated with one and up to six calcium (Ca) atoms adsorbed to outer surface. The calculations are carried out by density functional theory DFT with the generalized gradient approximation PW91 (Perdew and Wang) as implemented in the modeling and simulation Materials Studio software. Dmol3 is used to calculate, total energies, charge density HOMO-LUMO and Mulliken population analysis. Based on these results, up to six H2 molecules per Ca atom can be physisorbed with an average binding energy of 0.1272 eV per H2 molecule. The study is extended to a system with six calcium atoms, which can adsorb up to 36 H2 molecules. This leads to 15.87 weight percentage (wt %) for the gravimetric hydrogen storage capacity. According to these results, the calcium-coated carbyne C12 structure is a good candidate for hydrogen storage with application to fuel cells.

We have studied the feasibility of activated carbyne as a good hydrogen storage material. Density functional theory (DFT) simulations through van der Waals interactions have been applied to investigate calcium sorption on activating carbyne with zinc dichloride (ZnCl₂) and also interactions of molecular hydrogen with pristine carbyne and Ca functionalized on an activated carbyne C₁₂-ring. The obtained results showed that (i) the chemical activation of the C₁₂-ring with ZnCl₂ increases its area by 5.17% with respect to pristine carbyne. (ii) Ca atoms at small concentrations tend to get atomically sparse on carbyne, donating +0.94e and +1.05e to the ring, according to Mulliken population analysis and the electrostatic potential fitting charges, respectively. Furthermore, in the presence of calcium, hydrogen sorption increases by 21.8% in comparison with Ca-decorated pure carbyne. (iii) Seven hydrogen molecules per Ca atom have adsorption energy close to the range of ∼0.3–0.5 eV per H₂, which is necessary for effective charge/discharge cycles. (iv) Theoretical uptake (7.11 wt %) with a single Ca atom is higher than the U.S. Department of Energy target (5.5 wt %). Therefore, an activated C₁₂-ring can bind three Ca atoms with its seven H₂ molecules reaching 13.8 wt %. (v) Equilibrium pressure for CaC₁₂–7H₂ and Ca₃C₁₂–21H₂ systems (5–15 MPa) by means of adsorption isotherm calculations. The calculated van’t Hoff desorption temperatures exceed considerably the boiling point of liquid nitrogen. In addition, we also performed DFT-based molecular dynamics simulations for the C₁₂, CaC₁₂, CaC₁₂–7H₂, and Ca₃C₁₂–21H₂ systems to study thermal stability. Our results confirm the potential of Ca-decorated carbyne for hydrogen storage.