Open Access

Excess volumes can be calculated generally via equations of state. In this work, the excess volumes are obtained using the UNIQUAC model with two approaches of a temperature- and pressure-dependent binary interaction parameter. The pressure dependency is required as the excess volume is derived from the pressure dependency of the excess free enthalpy. Both UNIQUAC approaches are successfully able to predict the vapor-liquid equilibrium as well as the excess volume of methanol-water mixtures over a temperature range between 288.15–473 K and a pressure range between 0.1519–134 bar using a single optimized parameter set.

Using hydrogen as a fuel in internal combustion engines (ICEs) poses several challenges that have yet to be resolved. One issue is the difficulty of controlling combustion, arising from the interaction of lubricant oil during the combustion process. This study examines the effect of lubricant oil on hydrogen's ignition behavior by measuring the minimum auto-ignition temperature (AIT) using a heated constant-volume autoclave at 20 bar. AIT measurements were performed in air and stoichiometric hydrogen–air mixtures to evaluate the effect of the base oil on ignition characteristics. Experimental results demonstrate that auto-ignition of a small volume of 0.2 ml in a total volume of 200 ml of base oil significantly altered the ignitability of H2, reducing the AIT of a stoichiometric H2-air mixture from 460 °C to 270 °C. Further increases in base oil volume up to 1 ml result in a further decrease in AIT in both air (260 – 240 °C) and H2-air mixtures (270 – 250 °C), indicating the need for further investigation into whether this suggests a higher risk of pre-ignition in H2 ICEs. Four common base oils – two mineral oils (Groups II and III) and two synthetic oils (Groups IV (polyalphaolefin) and V (ester)) – were tested to assess their ignition characteristics. The experimental results revealed that all four base oils exhibited similar AITs in air (260 °C) and in hydrogen–air mixtures (270 °C). However, their reactivity differed at a given temperature and pressure; the synthetic oils were less reactive than the mineral oils. Of the synthetic oils tested, the ester base oil exhibited the lowest reactivity, reflected in its longer ignition delay time. Additionally, a numerical investigation was conducted in an adiabatic, constant-volume reactor to examine the impact of base oil surrogates on H2 ignition across the temperature range. The simulated results showed that the base oil surrogates are more reactive than H2 at low temperatures. Of these tested oils, the ester showed the lowest reactivity at a given temperature and pressure, indicating its beneficial potential as a base lubricant for hydrogen engines.

The production of green gases using Power-to-gas in industry and the energy sector is essential for reducing the carbon footprint. In this process, green hydrogen and carbon dioxide are converted into synthetic methane using nickel (Ni) catalysts. A one-dimensional (1D) model of a Sabatier reactor enables the simulation of transport processes in the porous medium and reaction kinetics on the Ni/Al2O3 catalyst.

Carbon‐free fuels like ammonia (NH₃) and hydrogen (H₂) offer significant potential in combating global warming by reducing greenhouse gas emissions and moving toward zero carbon emissions. Over the past few years, our research has focused on understanding the combustion behavior of carbon‐neutral and carbon‐free fuels. In particular, we have explored the combustion characteristics of NH₃ when blended with various hydrocarbons and oxygenates. Our investigation revealed that carbon‐nitrogen cross‐chemistry plays a crucial role in shaping the combustion properties of NH3‐hydrocarbon/oxygenate blends. Specifically, the chemistry of amino (NH₂) radicals is vital in influencing the low‐temperature reactivity of these blends. Understanding the interactions between carbon and nitrogen is essential for optimizing combustion processes and improving the emissions profile of NH₃‐based fuels. Recognizing the significance of this cross‐chemistry, we investigated the reaction kinetics of NH₂ radicals with formaldehyde (H₂CO) and acetaldehyde (CH₃CHO) using high‐level ab initio and transition state theory calculations. We computed the potential energy profiles of these reactions at the CCSD(T)/CBS//M06‐2X/aug‐cc‐pVTZ level of theory to analyze the reactivity of NH2 radicals at various C─H bond sites. The newly derived rate constants have proven to be highly sensitive for modeling the low‐temperature oxidation of NH₃‐dual fuel blends, significantly enhancing the predictive accuracy of our previously published kinetic models. This work offers valuable insights into the role of NH₂ radicals, thereby advancing the development of NH₃‐dual fuel systems.

This paper investigates the influence of oxygen addition on the combustion of biogas and biomethane in a combined heat and power plant using numerical methods. A multi-objective optimization platform was established, employing a stochastic engine model with detailed chemistry to predict oxyfuel combustion and emission formation. Additionally, a hybrid optimization algorithm, combining NSGA-II and metamodels, was utilized to conduct the optimization. The optimization results indicate that the lowest indicated specific fuel consumption was achieved with biomethane, while the lowest NOx emissions were attained with biogas. An increase in oxygen addition proved beneficial for reducing specific fuel consumption. However, higher oxygen addition rates resulted in increased NOx emissions.