Software Module for the Calculation of Virial Coefficients of Non-rigid Macromolecules

PURPOSE: THE PURPOSE OF THIS PROJECT IS TO PRODUCE TOOLS TO CHARACTERIZE POLYMERS AND PARTICLE SUSPENSIONS, WHICH ARE OF TECHNOLOGICAL IMPORTANCE AS FUNCTIONAL AND STRUCTURAL MATERIALS. THE AVAILABILITY OF SUCH A TOOL CAN ENABLE ENGINEERS TO DEVELOP MORE EFFICIENT PROCESSES FOR WORKING WITH THESE MATERIALS AND TO FORMULATE THEM FOR SPECIFIC APPLICATIONSACTIVITIES TO BE PERFORMED: THE RESEARCHERS WILL SIGNIFICANTLY ENHANCE NIST?S CAPABILITIES FOR COMPUTING VIRIAL COEFFICIENTS WITHIN ZENO BY INCLUDING FLEXIBILITY, ATTRACTION AND INTRAMOLECULAR BONDING. THESE PLANNED DEVELOPMENTS AMONG OTHERS REQUIRE AN IMPROVED SOFTWARE FRAMEWORK. ONCE THESE VIRIAL COEFFICIENT CALCULATIONS ARE IMPLEMENTED, NIST?S ABILITY TO DISTRIBUTE METHODS OF ANALYSIS IS EXPECTED TO GROW AND ENABLE COMPARISONS TO MEASUREMENTS PREVIOUSLY UNAVAILABLE. FURTHER, THE TEAM PLANS TO VALIDATION THE CALCULATIONS BY COMPARISON TO VIRIAL COEFFICIENTS FOR KNOWN PARTICLE SYSTEMS, OR COMPUTED INDEPENDENTLY WITH PREVIOUSLY VALIDATED SOFTWARE DEVELOPED BY THE UNIVERSITY AT BUFFALO. SOFTWARE WILL BE MADE WIDELY AVAILABLE DIRECTLY TO NIST PERSONNEL AND POSTED TO GITHUB (THE LARGEST OPEN SOURCE COMMUNITY)EXPECTED OUTCOMES: THE IMPROVEMENTS TO NIST?S ZENO SOFTWARE SHOULD INCREASE UTILIZATION BY THE COMPUTER SIMULATION AND COMPUTATIONAL COMMUNITY THROUGH THE UNIQUE AND IMPROVED FRAMEWORK FOR THERMODYNAMIC QUANTITIES. INTENDED BENEFICIARIES: THE SOFTWARE GENERATED FROM THIS RESEARCH CAN BE USED BY RESEARCHERS TO MAKE PREDICTIONS OF QUANTITIES UNAVAILABLE IN ANY WIDELY DISTRIBUTED SOFTWARE PACKAGE AND IMPROVE VALIDATION OF METHODS BY MEASUREMENTS. SUBRECIPIENT ACTIVITIES: THE RECIPIENT DOES NOT INTEND TO SUBAWARD FUNDS.