Exploring the Thermodynamics and Dynamics of CO2 Using Rigid Models

Processes, Год журнала: 2025, Номер 13(1), С. 148 - 148

Опубликована: Янв. 8, 2025

Understanding the behavior of carbon dioxide (CO2) under varying thermodynamic conditions is essential for optimizing processes such as Carbon Capture and Storage (CCS) supercritical fluid extraction. This study employs molecular dynamics (MD) simulations with EPM2 TraPPE-small force fields to examine CO2 phase behavior, structural characteristics, transport properties across a temperature range 228–500 K pressures from 1 150 atm. Our findings indicate good agreement between simulated experimental liquid–vapor coexistence curves, validating capability both model accurately in wide thermodynamical conditions. Radial distribution functions (RDFs) reveal distinct interaction patterns liquid phases, while mean squared displacement (MSD) analyses show diffusivity increasing 5.2×10−9 m2/s at 300 1.8×10−8 500 K. Additionally, response heat capacity effectively capture transitions. These provide quantitative insights into properties, enhancing predictive reliability CCS related industrial technologies. work bridges gaps modeling literature highlights potential MD advancing sustainable applications.

Язык: Английский

---

Estimation of mixture viscosity of ionic liquids using cubic two state equation of state and Eyring theory

Fluid Phase Equilibria, Год журнала: 2025, Номер unknown, С. 114385 - 114385

Опубликована: Фев. 1, 2025

Язык: Английский

---

Development of Smart Models to Accurately Predict Dynamic Viscosity of CO ₂ -Saturated Polyethylene Glycol

JOURNAL OF CHEMICAL ENGINEERING OF JAPAN, Год журнала: 2025, Номер 58(1)

Опубликована: Фев. 19, 2025

Язык: Английский

---

Unraveling the Role of Pressure, Oxidation State, and Morphology in CO2 Electroreduction to C2+ Products over Copper Oxides

Nanoscale Advances, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

This study provides compelling experimental evidence of the synergistic effects reaction pressure, oxidation state, and catalyst morphology on C2+ selectivity copper (Cu) oxide catalysts in electrochemical CO2 reduction (ECR). We employed femtosecond laser structuring thermal treatments to synthesize Cu(0), Cu(i), Cu(ii), a mixed state Cu(x) with characteristic micro- nano-morphologies. The optimal pressure for maximizing productivity aqueous bicarbonate media was established by assessing products at different imposed pressures custom-designed, pressurizable two-compartment cell. Among thermally produced Cu(i) only unstructured exhibiting ethylene gas-phase selectivity. Nanostructuring enhanced such that all three states could produce ethylene. More importantly, nanostructured comprising well-dispersed exhibited as well ethane production - associated undercoordinated Cu stabilizing intermediates facilitating charge transfer yield longer products. work important insights into key factors influencing Cu-based catalysts, establishing basis an informed design high-energy density

Язык: Английский

---

Enhanced scar mitigation via hyperbaric oxygen therapy and immune modulation using nanoparticle-orchestrated photosynthetic chlorella in polysaccharide hydrogels

Chemical Engineering Journal, Год журнала: 2025, Номер unknown, С. 160666 - 160666

Опубликована: Фев. 1, 2025

Язык: Английский

---

Simultaneous removal of tartrazine and erythrosine B using MnFe-layered double hydroxide nanoparticles modified PVDF polymer membrane

Microporous and Mesoporous Materials, Год журнала: 2025, Номер unknown, С. 113569 - 113569

Опубликована: Фев. 1, 2025

Язык: Английский

---

Prediction of CO2 solubility in polar aprotic solvents using the PC-SAFT equation of state

The Journal of Supercritical Fluids, Год журнала: 2025, Номер unknown, С. 106575 - 106575

Опубликована: Фев. 1, 2025

Язык: Английский

---

The Role of Electrocatalysts in the Electrochemical Conversion of CO2 into Multi-Carbon Products (C2+): A Review

Catalysts, Год журнала: 2025, Номер 15(3), С. 237 - 237

Опубликована: Март 1, 2025

In recent years, the electrochemical conversion of CO2 gasses into renewable fuels (e.g., ethylene, ethanol, and propanol) has attracted much attention. this process, electrocatalysts play a crucial role in accelerating reduction reaction (CO2RR) process. review, synthesis C2+ products from was investigated. To end, various classifications such as metals, metal oxides, alloys, covalent organic frameworks (COFs), carbon-based electrocatalysts, metal–organic (MOFs) their utilization chemicals were fully Also, impact factors catalyst stability, temperature, membrane type, pressure, current density, pH, type electrolyte on CO2RR process to generate valuable Moreover, mechanism for producing Furthermore, limitations future perspective surveyed. Finally, industrial application value-added Based our investigation, Cu Cu2O-based are suitable catalysts products, particularly ethylene ethanol.

Язык: Английский

---

Density of CO ₂ -Saturated Polyethylene Glycol: Rigorous Data Evaluation and Development of Intelligent Data-Driven Models

Journal of Macromolecular Science Part B, Год журнала: 2025, Номер unknown, С. 1 - 18

Опубликована: Март 5, 2025

Carbon dioxide has gained considerable attention as a green alternative solvent for various industrial processes, such chemical reactions, separations and material processing. On the other hand, polyethylene glycol (PEG) is handy polymer compound which finds myriad applications in many industries pharmaceuticals, biotechnology engineering. This study introduces machine learning models based upon K-nearest Neighbors, Decision Tree, Adaptive Boosting Ensemble algorithms to accurately predict CO2-saturated PEG density function of molar mass, pressure temperature. An experimental dataset utilized purpose developing intelligent models. Also, leverage method made use check data authenticity model development relevancy index used elucidate relative impacts each feature on density. The obtained results imply that acquired was appropriate be included within data-driven models' construction. In addition, it shown factor directly affects while negatively affected by temperature mass. Moreover, found developed Neighbors most accurate prediction

Язык: Английский

---

Insight into the time-dependent corrosion protection of mild steel by green ionic liquids: a combined electrochemical, surface, and computational study

RSC Advances, Год журнала: 2025, Номер 15(10), С. 8088 - 8101

Опубликована: Янв. 1, 2025

Insight into the time-dependent corrosion protection of mild steel by green ionic liquids namely, choline tyrosinate and prolinate, respectively, as eco-friendly inhibitors for (MS) in acidic media.

Язык: Английский

---