Mesh-free simulation of complex LCD geometries

We use a novel mesh-free simulation approach to study the post aligned bistable nematic (PABN) cell. By employing the Qian-Sheng formalism for liquid crystals along with a smooth representation of the surface posts, we have been able to identify two distinct stable configurations. The three-dimensional order field configurations of these states and their elastic free energies are consistent with both experimental results and previous simulation attempts. However, alternative states suggested in previous studies do not appear to remain stable when finite post curvature is considered.</p

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however, their precision (i.e., to which extent properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. We discuss here general recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z=1 to 96 and characterizing 10 prototypical cubic compounds for each element: 4 unaries and 6 oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Such effort is facilitated by deploying AiiDA common workflows that perform automatic input parameter selection, provide identical input/output interfaces across codes, and ensure full reproducibility. Finally, we discuss the extent to which the current results for total energies can be reused for different goals (e.g., obtaining formation energies).Comment: Main text: 23 pages, 4 figures. Supplementary: 68 page

The role of grain boundaries in the plastic deformation of aluminum /

Prepared for the National Science Foundation Russian Science Translation-Dictionary Project, Columbia University.Translated from Doklady Akademii Nauk SSSR, 90, 1027-29 (1953)--title page."January 1954."Includes bibliographical references (page 4).Mode of access: Internet

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

We screen a database of more than 69,000 hypothetical covalent organic frameworks (COFs) for carbon capture, using parasitic energy as a metric. In order to compute CO2-framework interactions in molecular simulations, we develop a genetic algorithm to tune the charge equilibration method and derive accurate framework partial charges. Nearly 400 COFs are identified with parasitic energy lower than that of an amine scrubbing process using monoethanolamine. Furthermore, we identify over 70 top performers that, based on the same metrics of evaluation, perform comparably to Mg-MOF-74 and outperform reported experimental COFs for this application. We analyze the effect of pore topology on carbon capture performance in order to guide development of improved carbon capture materials

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

We screen a database of more than 69 000 hypothetical covalent organic frameworks (COFs) for carbon capture using parasitic energy as a metric. To compute CO2-framework interactions in molecular simulations, we develop a genetic algorithm to tune the charge equilibration method and derive accurate framework partial charges. Nearly 400 COFs are identified with parasitic energy lower than that of an amine scrubbing process using monoethanolamine; more than 70 are better performers than the best experimental COFs and several perform similarly to Mg-MOF-74. We analyze the effect of pore topology on carbon capture performance to guide the development of improved carbon capture materials