Combinatorial Material Mechanics: High‐Throughput Polymer Synthesis and Nanomechanical Screening

Abstract

relation functional proposed by Perdew, Burke, and Ernzerhof (PBE) [20] was adopted. To account for the valence-core interaction, ultrasoft pseudopotentials [21] were chosen for Nb 4p and 4d states and norm-conserving pseudopotentials [22] were chosen for other states. The wavefunctions were expanded in the plane-wave basis set with an energy cut-off of 25 Ry; the energy cut-off for the augmentation charge was 400 Ry. The Brillouin zone of the supercell was sampled only at the C point. In the energy optimization, the Davidson method and the Broyden charge-density mixing method were used. The structure optimization was quenched using molecular dynamics.Synthesis [1] Application of highthroughput syntheses toward the rapid discovery and optimization of functional materials has required parallel advances in materials characterization. [2] In the context of polymer design for applications ranging from biomaterials to microelectronic insulators, combinatorial approaches can enable systematic, high-throughput surveying of structure-processing-property relationships as a function of composition and operating conditions, in nanoliter to microliter volumes. [3][4][5] Here, we develop a high-throughput synthesis/nanomechanical-profiling approach capable of accurately screening the mechanical properties of a large, discrete polymer library comprising nanoliter-scale material volumes. Within just a few days, a library of over 1700 photopolymerizable materials was synthesized and then assayed for mechanical properties using COMMUNICATIONS

Poly(2‐oxazoline)s: Alive and Kicking

“…To manage the rapid synthesis and screening, high-throughput approaches seem to be ideally suited. [7][8][9] High-throughput experimentation methods have also been applied by other research groups to determine structure-property relationships in, e.g., polymeric sensor materials, [10] crosslinked materials, [11] and biomaterials. [12] In our studies, we have chosen the cationic ring-opening polymerization of 2-oxazolines, which was first reported in 1966 by four independent research groups, [13][14][15][16] for the library preparation.…”

High throughput exploration of process-property linkages in Al-6061 using instrumented spherical microindentation and microstructurally graded samples

“…In structural materials development, there have been numerous efforts aimed at high throughput explorations [62][63][64][65][66][67][68][69][70][71]. A number of these prior efforts have either employed standard tensile testing [62] (demands sufficiently large amounts of material samples produced with excellent control of processing history in the entire sample volume) or grossly simplified hardness measures [72] (these should largely be treated as qualitative measures as they generally correspond to a finite amount of plastic strain that is not maintained constant for the different samples and materials tested).…”

High throughput methods applied in biomaterial development and discovery

“…The depth of penetration, up to a user-specified load, is monitored and can be used to determine a material's elastic modulus and hardness. This was used to study a library of 1700 polymers, which was synthesised and analysed by nanoindentation within a few days as a demonstration of the high throughput capabilities of this approach [72].…”