Predicting Adhesive Free Energies of Polymer-Surface Interactions with Machine Learning.

Polymer-surface interactions are crucial to many biological processes and industrial applications. Here we propose a machine learning method to connect a model polymer's sequence with its adhesion to decorated surfaces. We simulate the adhesive free energies of 20000 unique coarse-grained one-dimensional polymer sequences interacting with functionalized surfaces and build support vector regression models that demonstrate inexpensive and reliable prediction of the adhesive free energy as a function of sequence.

Correction: Quevillon, M.J., et al. Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations. 2018, , 64.

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Surveying the free energy landscape of clusters of attractive colloidal spheres.

Controlling the assembly of colloidal particles into specific structures has been a long-term goal of the soft materials community. Much can be learned about the process of self-assembly by examining the early stage assembly into clusters. For the simple case of hard spheres with short-range attractions, the rigid clusters of N particles (where N is small) have been enumerated theoretically and tested experimentally.

SSAGES: Software Suite for Advanced General Ensemble Simulations.

Molecular simulation has emerged as an essential tool for modern-day research, but obtaining proper results and making reliable conclusions from simulations requires adequate sampling of the system under consideration. To this end, a variety of methods exist in the literature that can enhance sampling considerably, and increasingly sophisticated, effective algorithms continue to be developed at a rapid pace. Implementation of these techniques, however, can be challenging for experts and non-experts alike.

Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations.

Ionic liquid crystals occupy an intriguing middle ground between room-temperature ionic liquids and mesostructured liquid crystals. Here, we examine a non-polarizable, fully atomistic model of the 1-alkyl-3-methylimidazolium nitrate family using molecular dynamics in the constant pressure-constant temperature ensemble. These materials exhibit a distinct "smectic" liquid phase, characterized by layers formed by the molecules, which separate the ionic and aliphatic moieties.

The Backfolded Odijk Regime for Wormlike Chains Confined in Rectangular Nanochannels.

We confirm Odijk's scaling laws for (i) the average chain extension; (ii) the variance about the average extension; and (iii) the confinement free energy of a wormlike chain confined in a rectangular nanochannel smaller than its chain persistence length through pruned-enriched Rosenbluth method (PERM) simulations of asymptotically long, discrete wormlike chains. In the course of this analysis, we also computed the global persistence length of ideal wormlike chains for the modestly rectangular channels that are used in many experimental systems. The results are relevant to genomic mapping systems that confine DNA in channel sizes around 50 nm, since fabrication constraints generally lead to rectangular cross-sections.