Biomass-derived porous carbons have been considered one of the most effective adsorbents for CO₂ capture, due to their porous structure and high specific surface area. In this study, we successfully synthesized porous carbon from celery biomass and examined the effect of external adsorption parameters including time, temperature, and pressure on CO₂ uptake in experimental and molecular dynamics (MD) simulations. Furthermore, the influence of carbon’s surface chemistry (carboxyl and hydroxyl functionalities) and nitrogen type on CO₂ capture were investigated utilizing MD simulations. The results showed that pyridinic nitrogen has a greater tendency to adsorb CO₂ than graphitic. It was found that the simultaneous presence of these two types of nitrogen has a greater effect on the CO₂ sorption than the individual presence of each in the structure. It was also revealed that the addition of carboxyl groups (O=C–OH) to the carbon matrix enhances CO₂ capture by about 10%. Additionally, by increasing the simulation time and the size of the simulation box, the average absolute relative error for simulation results of optimal structure declined to 16%, which is an acceptable value and makes the simulation process reliable to predict adsorption capacity under various conditions.

Although science has made great strides in recent years, access to fresh water remains a major challenge for humanity due to water shortage for two-thirds of the world's population.

Phase change materials (PCM) have had a significant role as thermal energy transfer fluids and nanofluids and as media for thermal energy storage.

In this article, the formation of laser-induced graphene on the two natural polymers, cellulose, and lignin, as precursors was investigated with molecular dynamics simulations and some experiments. These eco-friendly polymers provide significant industrial advantages due to their low cost, biodegradability, and recyclable aspects. It was discovered during the simulation that LIG has numerous defects and a porous structure. Carbon monoxide, H₂, and water vapor are gases released by cellulose and lignin substrates. H₂O and CO are released when the polymer transforms into an amorphous structure. Later on, as the amorphous structure changes into an ordered graphitic structure, H₂ is released continuously. Since cellulose monomer has a higher mass proportion of oxygen (49%) than lignin monomer (29%), it emits more CO. The LIG structure contains many 5- and 7-carbon rings, which cause the structure to have bends and undulations that go out of the plane. In addition, to verify the molecular dynamics simulation results with experimental tests, we used a carbon dioxide laser to transform filter paper, as a cellulose material, and coconut shell, as a lignin material, into graphene. Surprisingly, empirical experiments confirmed the simulation results.