58,847 research outputs found
Simulation setup for Enthalpy of Mixing and Liquid Structure for Mixtures of Primary and Secondary Alcohols: Molecular Simulations and COSMO-SAC Calculations
No full textSource code, input files, and generic output files for molecular simulations in "Enthalpy of Mixing and Liquid Structure for Mixtures of Primary and Secondary Alcohols: Molecular Simulations and COSMO-SAC Calculations".The enthalpy of mixing provides information on the favorability of cross-interactions between two different chemical compounds, and it can be included in the training of activity coefficient models to capture the temperature dependence. Recently, Mathias highlighted that certain mixtures of primary and secondary alcohols exhibit exothermic mixing behavior, whereas mixtures of primary alcohols show the more common endothermic mixing behavior [Ind. Eng. Chem. Res. 2019, 58, 12465]. Here, we probe the mixing behavior of short-chain alcohols at T = 298 K and p = 1 atm through molecular simulations with the TraPPE–UA force field and molecular modeling with the COSMO-SAC activity coefficient model. Using their predictive modes (i.e., without tuning of the models), neither of these two computational approaches yields the exothermic mixing behavior for primary and secondary alcohols. To capture the exothermic mixing, we explore modifications of the TraPPE–UA force-field parameters to make the secondary CHOH group a better hydrogen-bond acceptor(through an increase of the partial charge on the oxygen atom), but also adding steric hindrance for hydrogen-bond formation between two secondary alcohols (through an increase of the Lennard-Jones diameter on the α-CH pseudoatom). Detailed analysis of the liquid structures for the neat phases and mixtures indicates that the tuned model yields slightly enhanced cross-association which results in a more significant shift from tetrameric to larger hydrogen-bonded aggregates than for the TraPPE–UA model, whereas neither model exhibits a significant change in the number of hydrogen bonds upon mixing. Thus, the simulations point to a shift from cyclic tetramers and pentamers with strained hydrogen bonds to larger, less strained aggregates as the underlying structural change for the exothermic mixing behavior of primary and secondary alcohols.National Science Foundation through the Chemical Measurement & Imaging program and the Interfacial Engineering program (Award CHE–2003246)Chang, Chun-Kai; Siepmann, J. Ilja. (2023). Simulation setup for Enthalpy of Mixing and Liquid Structure for Mixtures of Primary and Secondary Alcohols: Molecular Simulations and COSMO-SAC Calculations. Retrieved from the University Digital Conservancy, https://doi.org/10.13020/f13h-ax23
Conférence de Chang Ta-chun
No full textLe Centre culturel de Taiwan à Paris et l'Institut de recherches asiatiques (IrAsia) sont heureux de vous inviter à la Conférence de l'écrivain taïwanais Chang Ta-chun 張大春 « Les grandes tendances de la littérature taïwanaise actuelle » le 30 septembre 2016 à 14h Aix-Marseille Université Faculté des Arts, Lettres, Langues et Sciences humaines Bâtiment Multimédia T1 – Salle de colloque 1, 29, av. Robert-Schuman, Aix-en-Provence . Intervention donnée en chinois et traduite simultanément. Prése..
Whole-mount identification of gene transcripts in aphids: Protocols and evaluation of probe accessibility
No full textNär Konfucius kom till FN : Peng Chun Chang och FN:s förklaring om de mänskliga rättigheterna
No full textBoken är en biografi om den kinesiske diplomaten och filosofen Peng Chun Chang (1892-1957) som var en av huvudförfattarna till FNs allmänna förklaring om de mänskliga rättigheterna. Boken är också en persentation och analys av Changs tankar om etik och mänskliga rättigheter.This book ("When Confucius Came to the United Nations") is a biography of Peng Chun Chang´s life (1892-1957). Chang was a Chinese diplomat and philosopher who was one of the main drafters of the Universal Declaration of Human Rights. The book is also an analysis of Chang´s thoughts on ethics and human rights.</p
Yueh-Chun Chang lifting weights, June 29, 1993
No full textYueh-Chun Chang (b. 1970) was a competitive powerlifter from 1989 to 1998. During her powerlifting career, Chang won five national and three world championships and set five world records. In 1995, the U.S. Powerlifting Federation named her Best Lifter.
As a child, Chang participated in the SCATS program, Seattle Public School’s child acrobatic demonstration team developed by Sue and Bud Turner at Sanisli Elementary School. She was a gymnast and sprinter at Ballard High School before discovering powerlifting.
This photo shows Yueh-Chun Chang training at the Gateway Athletic Club, under owner and coach Willie Austin, who spots her here on the incline bench press. She was hoping to break her own record at the upcoming World Drug Free Powerlifting Federation (WDFPF) Championships that fall. Chang, who competed in the 111- and 114-pound weight class, had won the American Drug Free Powerlifting Federation championship that May, earning her place of the US Women’s squad for the world competition.Caption information source: “Strong Women” by Judi Hunt, Seattle Post-Intelligencer, July 15, 1993, p. 32
Caption information source: Movers And Shapers -- Twenty Local People Who Have Influenced The Fitness World by Molly Martin, Seattle Times, June 7, 1998. Retrieved at https://archive.seattletimes.com/archive/?date=19980607&slug=275472
The determination of mass marking methods with high marks retention rate for hatchery-reared fry
No full textIdentification of nuage-like structures in the panoistic ovarioles of the German cockroach Blattella germanica (Linnaeus)
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