团簇Co3FeP异构化反应的热力学与动力学研究

为了寻找团簇Co₃FeP的稳定性、结构和内部作用力等规律，利用密度泛函理论，在B3LYP/Lanl2dz的量化水平下对团簇Co₃FeP进行理论计算，得到5种优化构型，并从化学反应热力学与动力学的角度对其异构化反应中的反应物、过渡态和生成物进行了讨论分析。结果表明，所有构型均为C1对称且构型的空间结构对其熵值有影响；构型的稳定性主要由金属原子与非金属原子所决定，并且在常温常压下构型1^（3）、2^（3）和3^（3）可以稳定存在，是大部分异构化反应的最终产物。因此，在实际材料的开发中，不仅需要注意金属原子与非金属原子之间的作用力以确保构型的稳定性，还应首先考虑对稳定构型1^（3）、2^（3）和3^（3）进行相关研究。     

物理化学中三个相似方程的讨论

文中将化学平衡中的Van't Hoff方程,相平衡中的Clausius-Clapeyron方程,化学动力学中的Arrhenius方程进行类比,加深对各方程理解。     

Determination of cell volume during equilibrium freezing process

A new type electronic particle counter (EPC, Multisizer^TM 3, Beckman Coulter Inc., USA) was used to determine the volumes of human red blood cells (RBCs) in NaCl solutions of different osmolalities. The thermodynamics model describing cell response during freezing process was used to simulate the volume change of RBC in 0.9% NaCl solution during equilibrium freezing process. It was assumed that the effect of temperature on cell volume can be neglected compared to that of osmolality, then by using the phase diagram for the binary system sodium chloride/water, the osmolalities of the NaCl solution under different sub-zero temperatures can be obtained (converted from mass concentration), then the calculated values of RBC volumes can be validated by the experiments.