ChemNetworks: A complex network analysis tool for chemical systems

Abstract

Many intermolecular chemical interactions persist across length and timescales and can be considered to form a "network" or "graph." Obvious examples include the hydrogen bond networks formed by polar solvents such as water or alcohols. In fact, there are many similarities between intermolecular chemical networks like those formed by hydrogen bonding and the complex and distributed networks found in computer science. Contemporary network analyses are able to dissect the complex local and global changes that occur within the network over multiple time and length scales. This work discusses the ChemNetworks software, whose purpose is to process Cartesian coordinates of chemical systems into a network/graph formalism and apply topological network analyses that include network neighborhood, the determination of geodesic paths, the degree census, direct structural searches, and the distribution of defect states of network. These properties can help to understand the network patterns and organization that may influence physical properties and chemical reactivity. The focus of ChemNetworks is to quantitatively describe intermolecular chemical networks of entire systems at both the local and global levels and as a function of time. The code is highly general, capable of converting a wide variety of systems into a chemical network formalism, including complex solutions, liquid interfaces, or even self-assemblies. © 2013 Wiley Periodicals, Inc. ChemNetworks converts chemical systems into network graphs that can then be data-mined for short- and long-range patterns and their lifetimes. Correlations can be made between network organization/stability and the reactivity therein. This has implications for the study of a wide variety of processes, including phase changes, aggregation, interfacial structure, mixed media, and so forth. Copyright © 2013 Wiley Periodicals, Inc.