مقدمه‌اي بر محاسبه خواص ترموديناميكي سيستم‌هاي نانو به روش ديناميك مولكولي

Introduction to Calculation of Thermodynamic Properties in Nano Systems by Molecular Dynamic Method

This paper is related to the one of the main aspects in nano technology, which is nano thermodynamics. Nano technology is with no doubt one of the most important sciences in recent century. For progressing in nanotechnology, understanding of thermodynamic laws in small systems is necessary. In this work small systems in nano scale are introduced first. Then, after explanation of the importance of intermolecular forces the methods for measuring them followed by thermodynamics in nano systems are presented. One of the most widely used methods in the calculation of thermodynamic functions is molecular simulation methods. Molecular simulation consists of two different methods which are Monte Carlo and molecular dynamics. Molecular dynamics and calculation of thermodynamic functions with this method is briefly introduced in this work. It is proved that some thermodynamic functions that are intensive in macroscopic scale are related to the amount of system in nano scale; in other words they are related to the number of molecules of the system and as a result they are considered to be extensive. In this work discussion about the non intensity of these properties is presented.