http://bura.brunel.ac.uk/handle/2438/25429 2026-04-27T12:54:59Z 2026-04-27T12:54:59Z Rachmaniah, O Meka, W Nurkhamidah, S Saputra, NDS Ashshiddiqi, MK Tan, TB Tan, CP Fahrudin Rois, M Lalasari, LH Vanin, FM Masoudi Soltani, S http://bura.brunel.ac.uk/handle/2438/33168 2026-04-19T02:00:34Z 2026-04-16T00:00:00Z

Title: Liquid Smoke characterisation and production from empty fruit bunches via consecutive pascalisation and microwave-assisted pyrolysis Authors: Rachmaniah, O; Meka, W; Nurkhamidah, S; Saputra, NDS; Ashshiddiqi, MK; Tan, TB; Tan, CP; Fahrudin Rois, M; Lalasari, LH; Vanin, FM; Masoudi Soltani, S Abstract: Empty fruit bunches (EFBs) were pascalised at 200–400 MPa, then pyrolysed with microwave oven at 350 and 450 °C. Physical and thermal properties of EFBs were characterised. Yields, chemical compositions, and functional properties including total phenolic content, antioxidant capacity, acidity, antimicrobial activity, and colour of the liquid smoke were also evaluated. Results showed that pascalisation at 300 MPa produced the maximum surface area of 6.385 m2 g−1 and pore volume of 0.5511 cm3 g−1, whilst pascalisation at 400 MPa caused pore collapse. Liquid smoke yield showed irregular trends: at 350 °C, 400 MPa achieved the highest yield of 21.2 ± 2.3% despite collapsed pores, whilst 200 MPa yielded the lowest at 5.2 ± 1.4%; at 450 °C, the trend reversed, with 200 MPa reaching the highest yield of 11.9 ± 1.7% whilst 400 MPa fell sharply to 5.4 ± 2.0% due to rapid heating rate. GC–MS analysis identified phenolic compounds and ketones, showing compositional shifts related to pore structure modifications. The irregular trend of most functional properties suggests that densified EFB structures concentrated phenolic compounds whilst more open structures produced dilute liquid smoke. These findings demonstrate that pascalisation modifies EFB structure and influences liquid smoke yields and composition through structural mechanisms. Description: Highlights: • Pascalisation at 300 MPa optimised EFB mesoporosity for pyrolysis efficiency. • Pressure-temperature interaction governed liquid smoke yield and phenol content. • 400 MPa/450 °C maximised antimicrobial activity via phenol-pH synergy. • Samples met SNI colour/pH standards, but high TPC requires phenol control. • Post-condensation fractionation proposed to achieve regulatory compliance.; Data availability: The authors declare that all produced data have been presented in this paper.; Supplementary data are available online at: https://www.sciencedirect.com/science/article/pii/S2589014X26002239#s0160 .

2026-04-16T00:00:00Z Hassanloo, H Wang, X Yang, Y http://bura.brunel.ac.uk/handle/2438/32495 2025-12-16T03:00:31Z 2025-11-25T00:00:00Z

Title: Characterising phase transition and thermal behaviour of phase change material with nanobubbles: A comparative molecular dynamics study Authors: Hassanloo, H; Wang, X; Yang, Y Abstract: Global warming and the rising demand for sustainable energy have intensified interest in efficient thermal energy storage. Phase change materials (PCMs) offer high latent heat storage capacity but have poor thermal performance. By incorporating nanoscale additives, nano-enhanced PCMs can improve overall efficiency in renewable energy applications. Nanobubbles (NBs), gaseous cavities under 1 μm, have unique properties that make them promising candidates for various industrial applications, including in the energy and power sectors. Molecular-level approaches can provide valuable insights into the thermal effects of NBs. In this study, molecular dynamics simulations were employed to simulate the phase transition behaviour and thermal properties of NB enhanced dodecane. This study explored different NBs of hydrogen, nitrogen, and oxygen and compared with the pure dodecane in comparative analysis. The findings demonstrate that the incorporation of NBs, particularly hydrogen NB, depresses the liquid-to-solid transition temperature of dodecane. Additionally, the presence of NBs enhances both thermal conductivity and specific heat capacity, with nitrogen NBs yielding the highest increase in thermal conductivity by approximately 14 %. Furthermore, nitrogen and hydrogen NBs were identified as promising candidates for high-temperature applications due to their stability over a wide temperature range; however, their presence also results in an increase in viscosity. Description: Data availability: Data will be made available on request.

2025-11-25T00:00:00Z Ghaedi, H Fu, J Kalhor, P Soltani, SM Zhao, M http://bura.brunel.ac.uk/handle/2438/31473 2025-08-21T16:05:42Z 2025-06-16T00:00:00Z

Title: Enhanced CO₂ Capture Performance of Mesoporous Silica Materials with TEPA Amine-Based Deep Eutectic Solvent: Kinetics and Mechanism Authors: Ghaedi, H; Fu, J; Kalhor, P; Soltani, SM; Zhao, M Abstract: Conventional amine-based sorbents exhibit two major drawbacks: progressive structural deterioration under repetitive CO2 adsorption-desorption cycling and diminished gas capture efficiency with extended cycle iterations. To mitigate these issues, a new amine-based deep eutectic solvent (DES) containing tromethamine (TrMA) salt as a sterically hindered amine and tetraethylenepentamine (TEPA) was prepared and incorporated on several mesoporous silica materials for CO2 capture, including SBA-15, SBA-16, MCM-41, and KIT-6. In comparison to SBA-16 and MCM-41 materials, SBA-15 and KIT-6 could maintain their mesoporous structure after incorporation of 50% DES, as revealed by the N2 sorption analysis. According to the findings, (50%) TrMA-TEAP (1:2)/SBA-15 had higher CO2 adsorption of 120.8 (mg g-1) than (50%) pure TEAP (1:2)/SBA-15 and higher than other hybrid amine-based DES/mesoporous silica materials at 75 °C under 15% CO2 balanced N2. Furthermore, the adsorption index values for (50%) TrMA-TEAP (1:2)/SBA-15 and (50%) pure TEAP (1:2)/SBA-15 were 94.9% and 92.5%, respectively, demonstrating that amine-based DES had superior cycle performance, albeit (50%) TrMA-TEAP (1:2)/KIT-6 had an excellent cyclic performance by maintaining the original CO2 adsorption capacity of 97.3%, amongst other sorbents. Pseudo-first order, pseudo-second order, Vermeulen, Avrami, and fractal-like exponential kinetic models were used to investigate the kinetic adsorption of hybrid sorbents, with the last kinetic model offering the best fitting. The DFT analysis demonstrated that the primary amine site on hydrogen bond donor acceptor is a more active site in DES, while the hydrogen bond donor plays a dominant role in CO2 adsorption due to possessing more amine active sites, particularly primary amine sites. Description: Data availability: The data supporting this article have been included as part of the Supplementary Information.

2025-06-16T00:00:00Z Zhou, F Di Pasquale, N Carbone, P http://bura.brunel.ac.uk/handle/2438/30771 2025-02-21T03:00:45Z 2025-02-06T00:00:00Z

Title: Applicability of the thermodynamic and mechanical route to Young’s equation for rigid and flexible solids: A molecular dynamics simulations study of a Lennard-Jones system model Authors: Zhou, F; Di Pasquale, N; Carbone, P Abstract: The wetting properties of a liquid in contact with a solid are commonly described by Young’s equation, which defines the relationship between the angle made by a fluid droplet onto the solid surface and the interfacial properties of the different interfaces involved. When modeling such interfacial systems, several assumptions are usually made to determine this angle of contact, such as a completely rigid solid or the use of the tension at the interface instead of the surface free energy. In this work, we perform molecular dynamics simulations of a Lennard-Jones liquid in contact with a Lennard-Jones crystal and compare the contact angles measured from a droplet simulation with those calculated using Young’s equation based on surface free energy or surface stress. We analyze cases where the solid atoms are kept frozen in their positions and where they are allowed to relax and simulate surfaces with different wettability and degrees of softness. Our results show that using either surface free energy or surface stress in Young’s equation leads to similar contact angles but different interfacial properties. We find that the approximation of keeping the solid atoms frozen must be done carefully, especially if the liquid can efficiently pack at the interface. Finally, we show that to correctly reproduce the measured contact angles when the solid becomes soft, the quantity to be used in Young’s equation is the surface free energy only and that the error committed in using the surface stress becomes larger as the softness of the solid increases. Description: DATA AVAILABILITY: The data that support the findings of this study are available within the article and its supplementary material available online at: https://pubs.aip.org/aip/jcp/article/162/5/054119/3333891/Applicability-of-the-thermodynamic-and-mechanical#90696696 .

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