Materials Chemistry and Physics, Journal Year: 2024, Volume and Issue: unknown, P. 130316 - 130316
Published: Dec. 1, 2024
Language: Английский
Microchemical Journal, Journal Year: 2025, Volume and Issue: unknown, P. 112815 - 112815
Published: Feb. 1, 2025
Language: Английский
Citations
3
ACS Macro Letters, Journal Year: 2025, Volume and Issue: unknown, P. 428 - 433
Published: March 18, 2025
Predicting 3D structures of synthetic heterograft polymers in solution starting from a chemical structure remains great challenge. Here, we get grip on the formed by amphiphilic, random water depending nature hydrophilic graft. Atomistic MD simulations explicit μs time scale show that large Jeffamine-based grafts combined with randomly distributed hydrophobic induce formation worm-like local domains. Replacing Jeffamine glucose affords core–shell ellipsoidal structures. The simulated small-angle X-ray scattering (SAXS) curves simulation results excellent agreement experimental SAXS for copolymers. For glucose-based copolymers, also indicated presence structures, albeit (some) multichain aggregation was present. Our work highlights global conformations very (up to ∼30,000 atoms) can now be studied (accelerated) at atomic solvent 2.5 million atoms). This joint approach constitutes reliable tool understand folding and possible behavior solution, paving way toward predictive modeling nanoparticle polymer's structure.
Language: Английский
Citations
0
Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)
Published: March 18, 2025
Abstract Effective plastic management is crucial in addressing the growing environmental challenges posed by pollution. Among various plastics, polyoxymethylene (POM) stands out as a widely used engineering thermoplastic with significant applications industries . Innovative recycling solutions are essential to mitigate its impact. This study investigates supercritical water gasification (SCWG) of POM plastics at molecular level using reactive dynamics simulations. The research aims provide insights into factors influencing SCWG process. Key findings reveal that temperature significantly affects reaction mechanisms, while primary syngas products include hydrogen , carbon monoxide, and dioxide. A notable trend observed increase activation energy content increases, highlighting importance optimizing hydration levels for efficient conversion. calculated energies range from 106 135 kJ/mol, aligning well experimental (160 kJ/mol). validates computational approach demonstrating excellent agreement between simulation results on molar fraction gas energy, underscoring reliability predictive tool process design optimization. Furthermore, contributes sustainable waste offering strategies enhance efficiency.
Language: Английский
Citations
0
ACS Applied Materials & Interfaces, Journal Year: 2025, Volume and Issue: unknown
Published: March 24, 2025
Nanodiamonds (NDs) have emerged as potential candidates for versatile platforms in nanomedicine, offering unique properties that enhance their utility drug delivery, imaging, and therapeutic applications. To improve biocompatibility nanomedical applicability, NDs are coated with organic polymer chains, such poly(ethylene glycol) (PEG), which well known to prolong blood-circulating lifetime by reducing the surface adsorption of serum proteins. Theoretical simulations useful tools define, at atomic level, optimal parameters guide presentation coating chains biological environment interaction In this work, we perform atomistic molecular dynamics (MD) several PEGylated spherical ND models immersed a realistic physiological medium. particular, evaluate effect chain's terminal group, length, grafting density, core dimension on both structural PEG nanoconjugates aqueous phase. Moreover, investigate role played chemical nature material through comparative analysis titanium dioxide (TiO2) nanoparticle (NP). Among all evaluated, find chain NP key factors determining dynamic behavior nanosystems solution, whereas group only play marginal role. These can be strategically adjusted identify conditions enhanced clinical performance. Finally, prove prevents aggregation two particles. We believe computational study will provide valuable insights experimental community, supporting rational design polymer-coated inorganic NPs more efficient
Language: Английский
Citations
0
Chemical Engineering and Processing - Process Intensification, Journal Year: 2025, Volume and Issue: unknown, P. 110285 - 110285
Published: March 1, 2025
Language: Английский
Citations
0
Industrial Crops and Products, Journal Year: 2025, Volume and Issue: 229, P. 120973 - 120973
Published: April 8, 2025
Language: Английский
Citations
0
Materials Chemistry and Physics, Journal Year: 2024, Volume and Issue: unknown, P. 130316 - 130316
Published: Dec. 1, 2024
Language: Английский
Citations
0