Hydroxyl Group Separation Distances in Anti-Freeze Compounds and Their Effects on Ice Nucleation.

Since the discovery of biological antifreeze glycoproteins (AFGPs), which can inhibit ice nucleation, there has been considerable interest in understanding their mechanisms and mimicking them in synthetic polymers. In this study, we used molecular dynamics simulations of modified polyvinyl alcohol (PVA) compounds to show that the hydroxyl (OH) group distance is a key factor in whether certain compounds promote or inhibit ice nucleation. A hydroxyl distance smaller than ~2.8 Å but greater than ~7.1 Å in modified PVA (MPVA) compounds was associated with the promotion of ice nucleation, while a hydroxyl group separation distance of approximately ~5.0 Å was correlated with a delay in ice nucleation, owing to changes in the energy of the system. Thus, these results may help explain some of the mechanisms of current known anti-freeze compounds and may have implications for designing new anti-freeze compounds in the future.

Visualizing Polymer Damage Using Hyperspectral Imaging.

Silicone rubbers (SIRs) are common industrial materials which are often used for electrical insulation including weather sheds on non-ceramic insulators (NCIs). While SIRs are typically resilient to outside environments, aging can damage SIRs' favorable properties such as hydrophobicity and electrical resistance. Detecting SIR aging and damage, however, can be difficult, especially in service. In this study we used hyperspectral imaging (HSI) and previously investigated aging methods as a proof of concept to show how HSI may be used to detect various types of aging damage in different SIR materials. The spectral signature changes in four different SIRs subjected to four different in-service aging environments all occurred between 400--650 nm. Therefore, remote sensing of NCIs using HSI could concentrate on bands below 700 nm to successfully detect in service SIR damage.

Integrating open-source software applications to build molecular dynamics systems.

Three open-source applications, NanoEngineer-1, packmol, and mis2lmp are integrated using an open-source file format to quickly create molecular dynamics (MD) cells for simulation. The three software applications collectively make up the open-source software (OSS) suite known as MD Studio (MDS). The software is validated through software engineering practices and is verified through simulation of the diglycidyl ether of bisphenol-a and isophorone diamine (DGEBA/IPD) system. Multiple simulations are run using the MDS software to create MD cells, and the data generated are used to calculate density, bulk modulus, and glass transition temperature of the DGEBA/IPD system. Simulation results compare well with published experimental and numerical results. The MDS software prototype confirms that OSS applications can be analyzed against real-world research requirements and integrated to create a new capability.