Determination of Alanine concentration in Alanine-supercritical water mixture, using UNIQUAC methods and density functional theory
Journal Title: International Journal of Medical Research & Health Sciences (IJMRHS) - Year 2016, Vol 5, Issue 12
Abstract
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.
Authors and Affiliations
Vahid mohammadrezaee| Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran, Mahmoud Ebrahimi| Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran Corresponding Email:m.ebrahimi@mshdiau.ac.ir, Safar Ali Beyramabadi| Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
Assessment of clinical probability and death outcome of pulmonary embolism among ICU patients local experience from Saudi Arabia
Pulmonary embolism (PE) is serious event in medical and surgical practice. Many patients are admitted to the intensive care unit (ICU), and Few reports have addressed the outcome of patients with PE. Data were collected...
BENIGN OCCIPITAL EPILEPSY OF CHILDHOOD: PANAYIOTOPOULOS SYNDROME IN A 3 YEAR OLD CHILD
Panayiotopoulos syndrome (PS) is a relatively frequent and benign epileptic syndrome seen in children in the age group of 3-6 years and is characterised by predominantly autonomic symptoms and/or simple motor focal seiz...
The Role of Marital Burnout and Early Maladaptive Schemas in Marital Satisfaction between Young Couples
Given the fundamental role of the family structure and the importance of proper marriages in modern society as well as the important role of childhood and its effect on marital relations in adulthood, this study aimed t...
A study on the incidence of preterm rupture of membranes in pregnant women caused by Mycoplasmahoministhrough comparison ofculture and PCR techniques in theAlavi Hospital of Ardabil Province
Mycoplasma hominis one of the smallest free-living prokaryotes that lack peptidoglycan in the cell wall. It is also a well-known pathogenic Mycoplasmain the human reproductive system that causes abortion, bacterial vagi...
PREVALENCE AND AT EARLY AGE ONSET OF HYPO AND HYPERTHYROIDISM IN POSTIODIZATION ERA: A HOSPITAL BASED STUDY FROM SOUTH INDIA
Background: Thyroid dysfunction has been considered as one of the most common endocrine disorder in clinical practice throughout the world. Its increasing prevalence had led to the screening of general population in dif...