화학공학소재연구정보센터
Thermochimica Acta, Vol.518, No.1-2, 9-12, 2011
Straightforward calculation of the WCA entropy and internal energy for liquid metals
The explicit expression for the reference-system entropy within the Weeks-Chandler-Andersen (WCA) approximation is derived and applied to straightforward calculation of the WCA entropy and internal energy of liquid alkali metals. It is shown that the procedure used gives the same results as a numerical differentiation of the Helmholtz free energy but with a smaller computing complexity. (C) 2011 Elsevier B.V. All rights reserved.