Rezumat articol ediţie STUDIA UNIVERSITATIS BABEŞ-BOLYAI

În partea de jos este prezentat rezumatul articolului selectat. Pentru revenire la cuprinsul ediţiei din care face parte acest articol, se accesează linkul din titlu. Pentru vizualizarea tuturor articolelor din arhivă la care este autor/coautor unul din autorii de mai jos, se accesează linkul din numele autorului.

 
       
         
    STUDIA CHEMIA - Ediţia nr.2 din 2018  
         
  Articol:   THEORETICAL CALCULATION OF THERMODYNAMIC PROPERTIES AND DIFFUSION COEFFICIENTS FOR PURE ETHANOL, PURE WATER AND BINARY MIXTURE OF (ETHANOL + WATER) AS FUNCTION OF TEMPERATURE BY MOLECULAR DYNAMIC SIMULATION.

Autori:  NAHID SOHREVARDI, FARHOUSH KIANI, FARDAD KOOHYAR. 		 
       
         
  Rezumat:  In this research work, we presented the results of theoretical calculations for the change of thermodynamic properties such as enthalpy ∆H, entropy ∆S, heat capacity ∆Cp, and Gibbs free energy ∆G, for pure water, pure ethanol and interaction of mixture (50% water + 50% ethanol) and binary mixture of (water + ethanol) under thermal equilibrium condition at T = (273.15, 283.15, 293.15, 298.15, 305.15, 311.15, 320.15, 333.15) K and at atmospheric pressure. This theoretical calculation was done using Molecular Dynamic (MD) simulation. The results show that the values of ∆H and ∆S increase and also value of ∆Cp decreases by temperature growth. The obtained value of change of Gibbs free energy for interaction of mixture (50% water + 50% ethanol) shows that this interaction is possible at T = (298.15, 311.15, 320.15, 333.15) K. Also, it showed that the self-diffusion coefficient and the mutual diffusion coefficients increase by increasing temperature.

Keywords: water, ethanol, mixture, interaction, thermodynamic properties, temperature, MD simulation. 		 
         
     
         
         
      Revenire la pagina precedentă