GET THE APP

Determination of Alanine concentration in Alanine-supercritical water mixture, using UNIQUAC methods and density functional theory | Abstract
Logo

(IJMRHS)
Indexed in: ESCI (Thomson Reuters)

Abstract

Determination of Alanine concentration in Alanine-supercritical water mixture, using UNIQUAC methods and density functional theory

Author(s):Vahid mohammadrezaee, Mahmoud Ebrahimi, Safar Ali Beyramabadi

In the following paper, density functional method and Universal QUAsi-chemical (UNIQUA) activity index model were applied to calculate the concentration of Alanine I supercritical water. B3LYB method and 6-311G+ (2D, 2P) basic function were used to optimize the molecular structure of Alanine, water and Alanine water complex. Then, reaction parameters of UNIQUAC model were calculated, using formation energy values. PCM method and zeropoint energy were utilized to include solvent effect and BSSE effect respectively. The resulted errors indicate that the method in a fairly good agreement with the experimental data. IncludingSSE in the interaction parameter calculations reduces the total error significantly. According to our calculations theAlanine- water complex showed a negative deviation from Raoul’s law.


Select your language of interest to view the total content in your interested language

Archive
Scope Categories
  • Clinical Research
  • Epidemiology
  • Oncology
  • Biomedicine
  • Dentistry
  • Medical Education
  • Physiotherapy
  • Pulmonology
  • Nephrology
  • Gynaecology
  • Dermatology
  • Dermatoepidemiology
  • Otorhinolaryngology
  • Ophthalmology
  • Sexology
  • Osteology
  • Kinesiology
  • Neuroscience
  • Haematology
  • Psychology
  • Paediatrics
  • Angiology/Vascular Medicine
  • Critical care Medicine
  • Cardiology
  • Endocrinology
  • Gastroenterology
  • Infectious Diseases and Vaccinology
  • Hepatology
  • Geriatric Medicine
  • Bariatrics
  • Pharmacy and Nursing
  • Pharmacognosy and Phytochemistry
  • Radiobiology
  • Pharmacology
  • Toxicology
  • Clinical immunology
  • Clinical and Hospital Pharmacy
  • Cell Biology
  • Genomics and Proteomics
  • Pharmacogenomics
  • Bioinformatics and Biotechnology