Van der Waals surface

This scientific article needs additional citations to secondary or tertiary sources. Help add sources such as review articles, monographs, or textbooks. Please also establish the relevance for any primary research articles cited. Unsourced or poorly sourced material may be challenged and removed. (June 2015) (Learn how and when to remove this message)

The van der Waals surface of a molecule is an abstract representation or model of that molecule, illustrating where, in very rough terms, a surface might reside for the molecule based on the hard cutoffs of van der Waals radii for individual atoms, and it represents a surface through which the molecule might be conceived as interacting with other molecules.^{[citation needed]} Also referred to as a van der Waals envelope, the van der Waals surface is named for Johannes Diderik van der Waals, a Dutch theoretical physicist and thermodynamicist who developed theory to provide a liquid-gas equation of state that accounted for the non-zero volume of atoms and molecules, and on their exhibiting an attractive force when they interacted (theoretical constructions that also bear his name). van der Waals surfaces are therefore a tool used in the abstract representations of molecules, whether accessed, as they were originally, via hand calculation, or via physical wood/plastic models, or now digitally, via computational chemistry software. Practically speaking, CPK models, developed by and named for Robert Corey, Linus Pauling, and Walter Koltun,^[3] were the first widely used physical molecular models based on van der Waals radii, and allowed broad pedagogical and research use of a model showing the van der Waals surfaces of molecules.