Computational study of adsorption and diffusion in metal- organic frameworks

Ph.DDOCTOR OF PHILOSOPH

FORMULATION AND EVALUATION OF MUCOADHESIVE BUCCAL TABLET OF DOMPERIDONE MALEATE

The objective of the present study was to develop and evaluate mucoadhesive dosage form of Domperidone maleate. It is an antiemetic synthetic benzimidazole compound that acts as a dopamine D2 receptor antagonist. Mucoadhesive Domperidone maleate tablet formulation was prepared by direct compression method. The formulation F3 containing (Carbopol 940 + sodium alginate) was found to be best among all the formulation batches because of its consistent release rate for 7 h and extent of drug release was 94.44%. Graphical treatment of the formulation F3 to Higuchi’s equation showed that the drug release was diffusion mediated. In-vitro permeability study for formulation F3 for 7 h had shown 76.69% drug release. FTIR studies showed no evidence on interaction between drug and polymers. Key words: Domperidone maleate, Mucoadhesive tablet, antiemeti

Does functionalisation enhance CO2 uptake in interpenetrated MOFs? An examination of the IRMOF-9 series

The effect of pore functionalisation (-I, -OH, -OCH3) on a series of topologically equivalent, interpenetrated metal-organic frameworks (MOFs) was assessed by both simulation and experiment. Counter-intuitively, a decreased affinity for CO2 was observed in the functionalised materials, compared to the non-functionalised material. This result highlights the importance of considering the combined effects of network topology and chemical functionality in the design of MOFs for enhanced CO2 adsorptionRavichandar Babarao, Campbell J. Coghlan, Damien Rankine, Witold M. Bloch, Gemma K. Gransbury, Hiroshi Sato, Susumu Kitagawa, Christopher J. Sumby, Matthew R. Hill and Christian J. Doona

Practices in antenatal counseling for extremely premature infants amongst European trainees

Item does not contain fulltextThere is no international consensus on content and process regarding antenatal counseling in extreme prematurity. The need for adequate training is increasingly recognized. This descriptive study evaluates current practice in antenatal counseling amongst European trainees using an online survey. Focusing on the process, the majority of respondents did not have a medical consensus guideline. Seven percent of the trainees received some formal training. Focusing on the content, about half of the subjects did not mention any statistics about mortality. CONCLUSION: We observed wide variation in actual content and organization in antenatal counseling in Europe amongst European trainees in neonatology

Hydraulic impact of Wan River Project with MIKE 11

Hydraulic assessment of Wan River Project was carried out using MIKE 11 model from the Danish Hydraulic Institute (DHI).  The approach for this model leads to unsteady flow simulations along stream channel reach.  The study aimed the development of MIKE 11 model based on stream cross-section (L sections) and water release data.  The global value of the model parameters i.e. manning’s roughness coefficient (n) and ground water leakage coefficient was found as 0.028 and 7.11e-005, respectively.  The hydraulic performance of wan river project was judged in terms of water delivery performance ratio and system performance ratio.  The average water delivery performance ratio WDPR ratio for canal network of the project declines from 1.05 to 0.68, 0.68 to 0.39 and 0.39 to 0.28 for head, middle and tail reach, respectively.  The system performance ratio revealed that the Main canal, Telhara and Warud distributory are drawing excess water, whereas Bathkhed distributory, Branch and Belkhed Branch canal are getting less water.  The study concluded that there was uneven distribution of water among the distributories and hence there is need to reschedule the irrigation.   Keywords: hydraulic assessment, unsteady flow simulation, river modeling, MIKE 11 HD, Wan River projec

Interactions of CO2 with various functional molecules

The CO2 capturing and sequestration are of importance in environmental science. Understanding of the CO2-interactions with various functional molecules including multi-N-containing superbases and heteroaromatic ring systems is essential for designing novel materials to effectively capture the CO2 gas. These interactions are investigated using density functional theory (DFT) with dispersion correction and high level wave function theory (resolution-of-identity (RI) spin-component-scaling (scs) Moller-Plesset second-order perturbation theory (MP2) and coupled cluster with single, double and perturbative triple excitations (CCSD(T))). We found intriguing molecular systems of melamine, 1,5,7-triazabicyclo[4.4.0]dec-5- ene (TBD), 7-azaindole and guanidine, which show much stronger CO2 interactions than the well-known functional systems such as amines. In particular, melamine could be exploited to design novel materials to capture the CO2 gas, since one CO2 molecule can be coordinated by four melamine molecules, which gives a binding energy (BE) of similar to 85 kJ mol(-1), much larger than in other cases.open2

Application of metal − organic frameworks

The burgeoning field of metal-organic frameworks or porous coordination polymers has received increasing interest in recent years. In the last decade these microporous materials have found several applications including storage and separation of gases, sensors, catalysis and functional materials. In order to better design new metal-organic frameworks and porous coordination polymers with specific functionalities a fundamental issue is to achieve a basic understanding of the relationship between molecular parameters and structures, preferred adsorption sites and properties by using using modern theoretical methods. The focus of this mini-review is a description of the potential and emerging applications of metal-organic framework