Comparison of two efficient methods for calculating partition functions

In the long-time pursuit of the solution to calculate the partition function (or free energy) of condensed matter, Monte-Carlo-based nested sampling should be the state-of-the-art method, and very recently, we established a direct integral approach that works at least four orders faster. In present work, the above two methods were applied to solid argon at temperatures up to $300$K, and the derived internal energy and pressure were compared with the molecular dynamics simulation as well as experimental measurements, showing that the calculation precision of our approach is about 10 times higher than that of the nested sampling method.Comment: 6 pages, 4 figure

Comparison of two efficient methods for calculating partition functions

In the long-time pursuit of the solution to calculate the partition function (or free energy) of condensed matter, Monte-Carlo-based nested sampling should be the state-of-the-art method, and very recently, we established a direct integral approach that works at least four orders faster. In present work, the above two methods were applied to solid argon at temperatures up to $300$K, and the derived internal energy and pressure were compared with the molecular dynamics simulation as well as experimental measurements, showing that the calculation precision of our approach is about 10 times higher than that of the nested sampling method.Comment: 6 pages, 4 figure

Colour tunable electrochromic devices based on PProDOT-(Hx)2 and PProDOT-(EtHx)2 polymers

The most commonly used method to tune the colour transition states of an ECD is to modify the chemical structure of the electrochromic polymers to achieve the desired transparent to dark state switching colours. However, this approach can present significant synthetic challenges that typically result in a compromise in device performance parameters such as contrast range or stability as well as solvent processability. In this study we have investigated tuning the dark-state colour of an ECD (at +0.8 V) by solution mixing poly(3,3-dihexyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine) (PProDOT-(Hx)2), which has an excellent contrast performance but with an esthetically undesirable purple colour transition, with poly(3,3-bis(2-ethylhexyl)-3,4-dihydro-2H-thieno [3,4-b][1,4]dioxepine) (PProDOT-(EtHx)2), a material with a poorer contrast range but with more esthetic blue colour transition. The influence of mixtures of two cathodically colouring materials, PProDOT-(Hx)2 and PProDOT-(EtHx)2, on the spectroelectrochemistry and assembled ECDs was explored. Photopic contrast, electrochemical properties and the influence of the type of ionic liquid electrolyte employed in the device assembly were also investigated to determine how the dark-state colour of ECDs can be tuned while maintaining device contrast over 55%

piPipes: a set of pipelines for piRNA and transposon analysis via small RNA-seq, RNA-seq, degradome- and CAGE-seq, ChIP-seq and genomic DNA sequencing

MOTIVATION: PIWI-interacting RNAs (piRNAs), 23-36 nt small silencing RNAs, repress transposon expression in the metazoan germ line, thereby protecting the genome. Although high-throughput sequencing has made it possible to examine the genome and transcriptome at unprecedented resolution, extracting useful information from gigabytes of sequencing data still requires substantial computational skills. Additionally, researchers may analyze and interpret the same data differently, generating results that are difficult to reconcile. To address these issues, we developed a coordinated set of pipelines, \u27piPipes\u27, to analyze piRNA and transposon-derived RNAs from a variety of high-throughput sequencing libraries, including small RNA, RNA, degradome or 7-methyl guanosine cap analysis of gene expression (CAGE), chromatin immunoprecipitation (ChIP) and genomic DNA-seq. piPipes can also produce figures and tables suitable for publication. By facilitating data analysis, piPipes provides an opportunity to standardize computational methods in the piRNA field. SUPPLEMENTARY INFORMATION: Supplementary information, including flowcharts and example figures for each pipeline, are available at Bioinformatics online. AVAILABILITY AND IMPLEMENTATION: piPipes is implemented in Bash, C++, Python, Perl and R. piPipes is free, open-source software distributed under the GPLv3 license and is available at http://bowhan.github.io/piPipes/. CONTACT: [email protected] or [email protected] SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online