The effect of solvation and temperature on the adsorption of small organic molecules on calcite

2018 ◽  
Vol 20 (10) ◽  
pp. 7140-7147 ◽  
Author(s):  
A. Budi ◽  
S. L. S. Stipp ◽  
M. P. Andersson
Keyword(s):  
Organic Molecule ◽  
Organic Molecules ◽  
Multicomponent Mixture ◽  
Nonzero Temperature ◽  
Small Organic Molecules ◽  
Small Organic Molecule ◽  
Molecule Adsorption

The effect of multicomponent mixture on small organic molecule adsorption on calcite at nonzero temperature was investigated.

scholarly journals Small organic molecules with tailored structures: initiators in the transition-metal-free C–H arylation of unactivated arenes

RSC Advances ◽  
2020 ◽  
Vol 10 (25) ◽  
pp. 14500-14509 ◽  
Author(s):  
Zhenghui Liu ◽  
Peng Wang ◽  
Yu Chen ◽  
Zhenzhong Yan ◽  
Suqing Chen ◽  
...  
Keyword(s):  
Transition Metal ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Efficient Synthesis ◽  
Small Organic Molecules ◽  
Small Organic Molecule ◽  
Metal Free ◽  
Aryl Iodides

A small organic molecule was tailored for the efficient synthesis of biphenyl and its derivatives from aryl iodides.

Asymmetric small organic molecule-based NIR-II fluorophores for high performance tumor phototheranostics

2021 ◽  
Author(s):  
Qi Wang ◽  
Xinrui Niu ◽  
Lingqiang Yang ◽  
Jia-Wei Liu ◽  
Jing Wang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Small Molecules ◽  
High Purity ◽  
High Performance ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Great Promise ◽  
Small Organic Molecules ◽  
Small Organic Molecule ◽  
Chemical Structures

Small organic molecules hold great promise for phototheranostics due to their well-defined chemical structures and optical properties, excellent biodegradation and biocompatibility, high purity, and outstanding repeatability. Nevertheless, many small molecules...

scholarly journals Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption

2014 ◽  
Vol 118 (40) ◽  
pp. 23361-23367 ◽  
Author(s):  
Thaneshwor P. Kaloni ◽  
Georg Schreckenbach ◽  
Michael S. Freund
Keyword(s):  
Band Gap ◽  
Organic Molecule ◽  
Small Organic Molecule ◽  
Molecule Adsorption ◽  
Large Enhancement ◽  
Tunable Band Gap

OLIGOSACCHARIDE FUNCTIONALIZED NANOFIBROUS MEMBRANE

2006 ◽  
Vol 05 (01) ◽  
pp. 1-11 ◽  
Author(s):  
S. KAUR ◽  
M. KOTAKI ◽  
Z. MA ◽  
R. GOPAL ◽  
S. RAMAKRISHNA ◽  
...  
Keyword(s):  
Organic Molecule ◽  
Organic Waste ◽  
Organic Molecules ◽  
Waste Treatment ◽  
Nanofibrous Membrane ◽  
Selective Agent ◽  
Small Organic Molecules ◽  
Potential Applications ◽  
Nanofibrous Membranes ◽  
Organic Waste Treatment

An attempt was made to incorporate β-Cyclodextrin (β-CD) onto the surface of the nanofiber to target potential applications in organic waste treatment. Phenylcarbomylated and azido phenylcarbomylated β-CD were successfully blended with poly(methyl methacrylate) (PMMA) and electrospun into nanofibrous membrane respectively with an approximate diameter of 900 nm. The presence of this selective agent on the surface of the nanofibers was confirmed by ATR-FTIR and XPS. To determine the functionalized membranes ability to capture small organic molecules, a solution containing phenolphthalein (PHP), a small organic molecule, was used. The results obtained showed that the functionalized nanofibrous membranes were able to effectively capture the PHP molecules. Thus the developed β-CD functionalized nanofibrous membranes may have the potential to capture similar small organic molecules in organic waste.

scholarly journals Ferroelectric columnar assemblies from the bowl-to-bowl inversion of aromatic cores

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Shunsuke Furukawa ◽  
Jianyun Wu ◽  
Masaya Koyama ◽  
Keisuke Hayashi ◽  
Norihisa Hoshino ◽  
...  
Keyword(s):  
Organic Compounds ◽  
Organic Molecule ◽  
Remanent Polarization ◽  
Organic Molecules ◽  
Materials Science ◽  
State Of The Art ◽  
Condensed Matter ◽  
Small Organic Molecules ◽  
Organic Ferroelectrics ◽  
Potential Use

AbstractOrganic ferroelectrics, in which the constituent molecules retain remanent polarization, represent an important topic in condensed-matter science, and their attractive properties, which include lightness, flexibility, and non-toxicity, are of potential use in state-of-the-art ferroelectric devices. However, the mechanisms for the generation of ferroelectricity in such organic compounds remain limited to a few representative concepts, which has hitherto severely hampered progress in this area. Here, we demonstrate that a bowl-to-bowl inversion of a relatively small organic molecule with a bowl-shaped π-aromatic core generates ferroelectric dipole relaxation. The present results thus reveal an unprecedented concept to produce ferroelectricity in small organic molecules, which can be expected to strongly impact materials science.

scholarly journals Brief Overview. Role of Computation Biology & Bioinformatics in Drug Design

2020 ◽  
Author(s):  
Ghafran Ali ◽  
kanza Ashfaq
Keyword(s):  
Drug Design ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Clinical Sample ◽  
Research Field ◽  
Target Region ◽  
Small Organic Molecules ◽  
Bioinformatics Tools ◽  
Sample Test

Drug design is used for different applications of bioinformatics tools analyze DNA, genome, and sequence target region of a small organic molecule in order to understand the molecules of disease. Bioinformatics tools are identified a newly wide research field and minimize future risks through web servers and data mining. Clinical sample test performed with the bioinformatics tools as the biomedical detective. A particular structure and configuration of protein obliging in Drug design concluded Bioinformatics. This review bioinformatics tools and webserver will discuss functions of small organic molecules according to clinical pharmacology.

Twisted small organic molecules for high thermoelectric performance of single-walled carbon nanotubes/small organic molecule hybrids through mild charge transfer interactions

2021 ◽  
Author(s):  
Yongjun Jeon ◽  
Jae Gyu Jang ◽  
Sung Hyun Kim ◽  
Jong-In Hong
Keyword(s):  
Carbon Nanotubes ◽  
Electrical Conductivity ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Single Walled Carbon Nanotubes ◽  
Thermoelectric Performance ◽  
Hybrid Films ◽  
Small Organic Molecules ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

Twisted small organic molecules (SOMs) enhance the thermoelectric performance of single-walled carbon nanotubes (SWCNTs)/SOM hybrid films by dramatically increasing the Seebeck coefficient and minimising the inevitable reduction in electrical conductivity....

Porous metal–organic frameworks based on 3,6-bis(4-benzoic acid)-N-(4-benzoic acid)carbazole for HPLC separation of small organic molecules

2018 ◽  
Vol 2 (8) ◽  
pp. 1508-1514 ◽  
Author(s):  
Dong-Hui Chen ◽  
Chao Zhuo ◽  
Yue-Hong Wen ◽  
Ling Lin ◽  
Yu-Xiao Zhang ◽  
...  
Keyword(s):  
Particle Size ◽  
Benzoic Acid ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Metal Organic Frameworks ◽  
Porous Metal ◽  
Hplc Separation ◽  
Small Organic Molecules ◽  
Metal Organic ◽  
Controllable Particle Size

A stable porous MOF with a controllable particle size can be used as an HPLC situational phase for small organic molecule separations.

High Resolution Replication of Organoclay Surfaces

1982 ◽  
Vol 40 ◽  
pp. 576-577
Author(s):  
W. W. Barker ◽  
W. E. Rigsby ◽  
V. J. Hurst ◽  
W. J. Humphreys
Keyword(s):  
Clay Mineral ◽  
Organic Molecule ◽  
Organic Molecules ◽  
X Ray Diffraction ◽  
Xrd Pattern ◽  
X Ray ◽  
Naturally Occurring ◽  
Silicate Layers ◽  
Mineral Identification

Experimental clay mineral-organic molecule complexes long have been known and some of them have been extensively studied by X-ray diffraction methods. The organic molecules are adsorbed onto the surfaces of the clay minerals, or intercalated between the silicate layers. Natural organo-clays also are widely recognized but generally have not been well characterized. Widely used techniques for clay mineral identification involve treatment of the sample with H2 O2 or other oxidant to destroy any associated organics. This generally simplifies and intensifies the XRD pattern of the clay residue, but helps little with the characterization of the original organoclay. Adequate techniques for the direct observation of synthetic and naturally occurring organoclays are yet to be developed.

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

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