This paper reports on the molecular dynamics simulation results of liquid bromine trifluoride (BrF3) at 299, 315, and 363 K. We have assumed that the molecules interact via Lennard–Jones 12–6 site–site pair potential and Lennard–Jones site–site + fractional charges over atomic sites. Lennard–Jones potential parameters of Singer et al. (Mol. Phys. 33, 1757 (1977)) have been used for Br–Br, and F–F interactions and cross interaction terms are calculated using Lorentz–Berthelot mixing rules. Fractional charges are assigned to reproduce the experimentally determined gaseous-state molecular dipole moment. Various structural and thermodynamic properties for liquid state are reported and compared in detail with results from diffraction studies (Mittkin et al. J. Struct. Chem. 28, 60 (1987)). Some mechanical properties such as mean-square force and torque, self-diffusion coefficient have also been calculated. The repulsive part of the proposed atom–atom pair potential is a good approximation since both molecular configurations are in good agreement with experimental results.
Background: TB is one of the most ancient diseases. World Health Organization (WHO) estimated 9.2 million new cases in 2014 out of which 2.2 million were from India. National tuberculosis programme was started since 1962 and short course chemotherapy was included in 1983. With this background in 1992 WHO and Swedish International Development Agency (SIDA) reviewed the programme. As a result, revised national tuberculosis programme (RNTCP) was started. RNTCP recommended directly observed short course chemotherapy in pulmonary tuberculosis (DOTS) and was implemented in 1993. Objective of present study was to find out the causes and factors affecting compliance of the patients in directly observed short course chemotherapy in pulmonary tuberculosis.Methods: We studied 100 patients of pulmonary tuberculosis, who were sputum smear positive for tubercle bacilli. Patients were treated with DOTS (Directly Observed Short Course Chemotherapy) recommended by RNTCP and we observed the causes and factors responsible for interruption of the treatment in noncompliant patients.Results: Overall compliance was 78% and 22% patients were noncompliant. Most common cause of noncompliance was side effects of drugs (12%), noncompliance was maximum (45.45%) between age group of 15-25 years. Illiterate and low socioeconomic status patients were more noncompliant 46.45% and 63.63% respectively.Conclusions: Eventually, after seeing all merits and demerits of DOTS, we have concluded that intensive health education may have favourable impact to improve further outcome of DOTS and compliance of the patients.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.