This study presents the design, thermodynamic modelling, and numerical optimisation of a medium-scale (100 kW) transcritical CO2 air-source heat pump water heater (ASHP-WH) intended to deliver 90 °C domestic hot water under sub-zero ambient conditions. A detailed component-sizing methodology was established and implemented in AMESim 2404 using REFPROP-based property calculations, with model convergence confirmed by the mass and energy balance closure. Parametric investigations covering the discharge pressure, refrigerant charge, ambient air temperature, and water outlet temperature were conducted through 140 steady-state simulations. The results show that the system achieved a heating capacity of 100–121 kW with a coefficient of performance (COP) of 2.7–3.3 across −15 °C to +10 °C ambient conditions. The optimal discharge pressure (≈11.2 MPa) and charge inventory (10 ± 2 kg) define a broad operating window that ensures COP stability (±2%) and avoids liquid carry-over. The exergetic efficiency remained above 0.75 throughout the tested climate range. Compared with published laboratory prototypes, the proposed 100 kW module demonstrates a superior performance at harsher sub-zero boundaries, highlighting its potential for commercial hot water and industrial applications. The findings provide actionable guidelines for component sizing, charge management, and adaptive pressure control, and establish a pathway from a numerical prototype to scalable field deployment of medium-scale transcritical CO2 systems.
Zhu et al. (Wed,) studied this question.