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From In Silica To In Silico: Retention Thermodynamics At Solid-Liquid Interfaces

20.06.2018 | Krystel El Hage; Raymond John Bemish; Markus Meuwly, Physical Chemistry Chemical Physics, 2018

The dynamics of solvated molecules at the solid/liquid interface is essential for a molecular-level understanding for the solution thermodynamics in reversed phase liquid chromatography (RPLC). The heterogeneous nature of the systems and the competing intermolecular interactions makes solute ...


Liquid electrolyte informatics using an exhaustive search with linear regression

20.06.2018 | Keitaro Sodeyama; Yasuhiko Igarashi; Tomofumi Nakayama; Yoshitaka Tateyama; Masato Okada, Physical Chemistry Chemical Physics, 2018

Exploring new liquid electrolyte materials is a fundamental target for developing new high-performance lithium-ion batteries. In contrast to solid materials, disordered liquid solution properties have been less studied by data-driven information techniques. Here, we examined the estimation ...


Interactions between H-bonded [CuII3([small mu ]3-OH)] triangles; a combined magnetic susceptibility and EPR study

20.06.2018 | Logesh Mathivathanan; Athanassios K. Boudalis; Philippe Turek; Michael Pissas; Yiannis Sanakis; Raphael G. Raptis, Physical Chemistry Chemical Physics, 2018

The X-ray crystal structure of the CuII complex [Cu3(μ3-OH)(μ-pz)3(PhCOO)3]− (pz− = pyrazolato anion) shows an isosceles triangular core, further forming a hexanuclear H-bonded aggregate. Cleavage of the H-bonds in solution results in isolated trinuclear species. Analysis of variable temperature ...


Formation mechanism of rectangular-ambulatory-plane TiO2 plates: an insight into the role of hydrofluoric acid

20.06.2018 | Yajun Zou; Ge Gao; Zhenyu Wang; Jian-Wen Shi; Hongkang Wang; Dandan Ma; Zhaoyang Fan; Xin Chen; Zeyan Wang; Chunming Niu, Chemical Communication, 2018

A novel rectangular-ambulatory-plane TiO2 plate with exposed {001} facets was developed for the first time via a facile microwave-assisted hydrothermal approach in the presence of HF solution. Solid evidence demonstrated that HF plays dual roles in the hydrothermal process, both as a stabilizer ...


SECM/SKP and SVET studies on mitigation of N80 steel corrosion by some polymers

20.06.2018 | Hongwei Feng; Ambrish Singh; Yuanpeng Wu; Yuanhua Lin, New Journal of Chemistry, 2018

Three polymers, namely PAMPS (P1), P(AMPS-co-NVP) (P2) and P(AMPS-co-DMC) (P3), synthesized by common solution polymerization (CSP) were investigated as corrosion inhibitors for N80 steel in 3.5 wt% NaCl flooded with CO2 by high temperature high pressure (HPHT) weight loss, electrochemical ...


Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies

20.06.2018 | Liliana Mazur; Jarosław Sączewski; Katarzyna Natalia Jarzembska; Katarzyna Szwarc-Karabyka; Renata Paprocka; Bożena ..., CrystEngComm, 2018

A series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and solution. The 1D- ...


Smart Urea Ionic Co-crystals with Enhanced Urease Inhibition Activity for Improved Nitrogen Cycle Management

20.06.2018 | Lucia Casali; Luca Mazzei; Oleksii Shemchuk; Kenneth Honer; Fabrizia Grepioni; Stefano Ciurli; Dario Braga; Jonas Ba ..., Chemical Communication, 2018

A smart ionic co-crystal of urea with KCl and ZnCl2 has been obtained in two polymorphic modifications by mechanochemical and solution methods and proven to be a very efficient urease inhibitor while, simultaneously, able to provide soil nutrients to complement N supply.


Fully Solution-Processable Cu2O-BiVO4 Photoelectrochemical Cells for Bias-Free Solar Water Splitting

20.06.2018 | Hyunwoo Kim; Sanghyun Bae; Dasom Jeon; Jungki Ryu, Green Chemistry, 2018

We report a fully solution processable bias-free photoelectrochemical (PEC) cell for overall solar water splitting using a Cu2O photocathode and a BiVO4 photoanode. They were modified with catalytic multilayers (CMs) for hydrogen and oxygen evolution reactions (HER and OER), respectively, using ...


Cyclic Allylic Carbonates as a Renewable platform for Protecting Chemistry in Water

20.06.2018 | Peter Olsén; Jennifer Morvan; Supaporn Sawadjoon; Andrey Shatskiy; Eric Johnston; Björn Åkermark, Green Chemistry, 2018

The present work explores different cyclic allylic carbonates as a potential class of allylcarbamate precursors. The 5-membered carbonate formed a carbamate with very good thermal and pH stability which could be cleanly deprotected in aqueous solution, in just 30 min with 2 mol % Pd(OAc)2 as ...


Photochemistry of 9-acridinecarboxaldehyde in aqueous media

20.06.2018 | Wolf-Ulrich Palm, Photochemical & Photobiological Sciences, 2018

Dark and photolysis reactions in solution were investigated for 9-acridinecarboxaldehyde (ACL). ACL reacts in the dark at T = 20 oC and pH = 7.0 in an air saturated solution to the main product 9-acridinecarboxylic acid (ACA) and to the minor product 9-acridinemethanol (ACM) with a lifetime of τ ...


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