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PubMed1997

Axisymmetric Drop Shape Analysis: Computational Methods for the Measurement of Interfacial Properties from the Shape and Dimensions of Pendant and Sessile Drops.

State-of-the-art axisymmetric drop shape analysis (ADSA) techniques for the computation of interfacial tensions and contact angles by fitting the Laplace equation of capillarity to the shape and dimensions of pendant and sessile drops are presented. More accurate, efficient, and reliable versions of the technique for the measurement of contact angles from the volume and diameter of sessile drops [axisymmetric drop shape analysis-diameter (ADSA-D)] and for interfacial tension measurements from a series of arbitrary profile coordinates of sessile and pendant drops [axisymmetric drop shape analysis-profile (ADSA-P)] have been developed. Advanced numerical methods have been used to improve the numerical stability and global convergence, for more accurate results and a wider range of applicability of the methods. A new technique called axisymmetric drop shape analysis-height and diameter (ADSA-HD) has been developed to estimate interfacial tensions from the height and diameter of sessile and pendant drops. Numerical simulations using numerically generated drop profiles were used to evaluate the accuracy and applicability of the methods. Copyright 1997 Academic Press.

Journal Article↗
PubMed1998

Computational methods in molecular diversity and combinatorial chemistry.

Molecular diversity, combinatorial chemistry and automated synthesis are helping usher in a new age in medicinal chemistry. The tools and practices of computational chemistry and molecular modeling are rising to the challenges and opportunities presented by the current trends in drug discovery and design. Recent advances include a number of new and meaningful measures of molecular diversity and the use of genetic algorithms to help design diverse libraries.

Algorithms↗