Biomedical subjects

S Yashonath

Publications and source records attributed to S Yashonath.

24 records · Page 2Linked to original sources

PubMed2002

Source of reaction-diffusion coupling in confined systems due to temperature inhomogeneities.

Diffusion is often accompanied by a reaction or sorption which can induce temperature inhomogeneities. Monte Carlo simulations of Lennard-Jones atoms in zeolite NaCaA are reported with a hot zone presumed to be created by a reaction. Our simulations show that localized hot regions can alter both the kinetic and transport properties. Further, enhancement of the diffusion constant is greater for larger barrier height, a surprising result of considerable significance to many chemical and biological processes. We find an unanticipated coupling between reaction and diffusion due to the presence of hot zone in addition to that which normally exists via concentration.

Journal Article↗

PubMed2001

Rotational motion of methane within the confines of zeolite NaCa A: molecular dynamics and ab initio calculations.

Molecular dynamics simulation of a five-site model of methane within zeolite NaCaA and ab initio calculations have been reported. Methane shows a preferential orientation during its passage through the eight-ring window. Partial freezing of certain rotational degrees of freedom is observed during the passage of methane through the eight-ring window, which acts as a bottleneck for diffusion of methane. Both the orientation and the rotational motion of methane and its experimental verification can indicate the accuracy of the intermolecular potential between methane and zeolite employed in this study. Intracage motion of methane shows that methane performs a rolling motion rather than a sliding motion within the supercage.

Journal Article↗

PubMed1992