Altalbawy Farag M A, Sead Fadhil Faez, Jhala Ramdevsinh, Ramachandran T, Hamid Junainah Abd, Shankhyan Aman, Karthikeyan A, Thatoi Dhirendra Nath
Department of Chemistry, University College of Duba, University of Tabuk, Tabuk, Saudi Arabia.
Department of Dentistry, College of Dentistry, The Islamic University, Najaf, Iraq.
Sci Rep. 2025 Jun 5;15(1):19832. doi: 10.1038/s41598-025-03928-2.
R-454B is an excellent choice for refrigeration systems due to its environmentally friendly profile. In this study, the thermophysical properties of R-454B refrigerant are predicted using molecular dynamics (MD) simulations coupled with a SAFT-based equation of state (EoS). Since experimental data on the thermophysical properties of R-454B are generally scarce in technical applications, exploring these properties is essential. In this work, the COMPASS force field is employed to develop the MD simulations. The saturated density, vapor pressure, and isobaric heat capacity of R-454B were simulated. The average ARD% for the isobaric heat capacity was approximately 7.66% over the temperature range of 273.15-303.15 K. The PC-SAFT equation of state (EoS) was coupled with MD simulation to predict the thermodynamic properties of R-454B across a broad range of pressures and temperatures. In this regard, the PC-SAFT model parameters were adjusted using the simulated saturated liquid density and vapor pressure data. The obtained PC-SAFT model parameters were utilized to predict the speed of sound, specific heat capacity, and Joule-Thomson coefficient of R-454B. The results indicate that the proposed model can satisfactorily predict the vapor and liquid thermophysical properties of R-454B. This methodology can be employed to estimate second-order derivative thermodynamic properties of novel refrigerants prior to synthesis, potentially reducing the costs and time associated with experimental development.
由于其环保特性，R - 454B是制冷系统的理想选择。在本研究中，采用分子动力学（MD）模拟结合基于统计缔合流体理论（SAFT）的状态方程（EoS）来预测R - 454B制冷剂的热物理性质。由于在技术应用中，关于R - 454B热物理性质的实验数据普遍匮乏，因此探索这些性质至关重要。在这项工作中，使用COMPASS力场来开展MD模拟。对R - 454B的饱和密度、蒸气压和等压热容进行了模拟。在273.15 - 303.15 K的温度范围内，等压热容的平均绝对相对偏差（ARD%）约为7.66%。将PC - SAFT状态方程（EoS）与MD模拟相结合，以预测R - 454B在广泛压力和温度范围内的热力学性质。在这方面，利用模拟得到的饱和液体密度和蒸气压数据调整PC - SAFT模型参数。所得的PC - SAFT模型参数用于预测R - 454B的声速、比热容和焦耳 - 汤姆逊系数。结果表明，所提出的模型能够令人满意地预测R - 454B的气相和液相热物理性质。这种方法可用于在新型制冷剂合成之前估计其二阶导数热力学性质， potentially reducing the costs and time associated with experimental development.（原文此处表述不太准确，大致意思是：这可能会降低与实验开发相关的成本和时间） 从而潜在地降低与实验开发相关的成本和时间。
