Molecular dynamics simulations of N,N,N,N-tetramethylammonium dicyanamide plastic crystal and liquid using a polarizable force field
Literature Information
Justin B. Hooper, Oleg Borodin
A quantum chemistry based, dipole polarizable force field has been used to simulate the N,N,N,N-tetramethylammonium (TMA) dicyanamide (DCA) ionic salt, in both plastic crystalline and liquid phases. Simulations predicted the [TMA][DCA] crystal structure and dimensions in good agreement with experiment. Ion–counterion spatial distributions are used to understand the local environment and ion pairing of both ions in crystalline and liquid phases. The rotational dynamics of ions in the crystalline system are thoroughly explored. Arrest of the DCA rotational degrees of freedom was associated with the experimentally observed solid–solid phase transitions. The self-diffusion coefficient and conductivity were calculated for the liquid state; however no net ion diffusion is noted in the pristine crystalline state. Introduction of ion vacancy at 0.3% concentration is found to be sufficient to enable ion diffusive behavior and conduction at 425 K in the crystalline state, with good agreement found between the experimental and simulated conductivity.
Recommended Journals

Contact Lens & Anterior Eye

Mini-Reviews in Medicinal Chemistry

Journal of Enzyme inhibition and Medicinal Chemistry

European Journal of Organic Chemistry

Environmental Toxicology and Pharmacology

Current Pharmaceutical Biotechnology

Advanced Engineering Materials

Photochemical & Photobiological Sciences

Molecules

Journal of Medical Biochemistry
Related Literature
Use of β-cyclodextrin-tethered cationic polymer based fluorescence enhancement of pyrene and hybridization chain reaction for the enzyme-free amplified detection of DNA
Bingjie Li, Xiaohai Yang, Kemin Wang, Qing Wang, Jianbo Liu, Jin Huang
DOI: 10.1039/C6AN02269C
An ultrasensitive electrochemical immunosensor based on the synergistic effect of quaternary Cu2SnZnS4 NCs and cyclodextrin-functionalized graphene
Lei Liu, Yihe Zhang, Ruifeng Du, Jinhong Li, Xuelian Yu
DOI: 10.1039/C6AN02538B
Development of a functional point-of-need diagnostic for myeloperoxidase detection to identify neutrophilic bronchitis
Michael G. Wolfe, Qiang Zhang, Christy Hui, Katherine Radford, Parameswaran Nair, John D. Brennan
DOI: 10.1039/C6AN01563H
Label-free monitoring of tissue biochemistry following traumatic brain injury using Raman spectroscopy
Francesca Pischiutta, Elisa R. Zanier, Ari Ercole
DOI: 10.1039/C6AN02238C
Electron spin resonance and fluorescence imaging assisted electrochemical approach for accurate and comprehensive monitoring of cellular hydrogen peroxide dynamics
Qi Xin, Jian Ru Gong
DOI: 10.1039/C6AN02006B
A NASBA on microgel-tethered molecular-beacon microarray for real-time microbial molecular diagnostics
Y. Ma, T. Hong, G. B. Munk, M. Libera
DOI: 10.1039/C6AN02192A
Ultrasensitive detection of nucleic acids based on dually enhanced fluorescence polarization
Bin Wang, Dahai Ren, Zheng You, Yaxiaer Yalikun, Yo Tanaka
DOI: 10.1039/C8AN00952J
Characterization of lectin binding affinities via direct LC-MS profiling: implications for glycopeptide enrichment and separation strategies
Feifei Zhu, David E. Clemmer, Jonathan C. Trinidad
DOI: 10.1039/C6AN02043G
Analytical methods based on the light-scattering of plasmonic nanoparticles at the single particle level with dark-field microscopy imaging
Tian Li, Xi Wu, Feng Liu, Na Li
DOI: 10.1039/C6AN02384C
You might also like
What precautions should be taken when handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3)?
When handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3), safety go...
What is 4-(3,5-Difluorophenyl)aniline (CAS: 405058-00-6)?
4-(3,5-Difluorophenyl)aniline is an aromatic organic compound with the CAS numbe...
How is 5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid (CAS: 338982-07-3) typically synthesized?
5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid can ...
What is the market or research trend for 4-Benzylaniline hydrochloride (CAS: 6317-57-3)?
The market for 4-Benzylaniline hydrochloride (CAS: 6317-57-3) is steadily growin...
Is [3-(Diethylsulfamoyl)phenyl]boronic acid (CAS: 871329-58-7) safe?
[3-(Diethylsulfamoyl)phenyl]boronic acid is generally considered safe when handl...
What are the main uses of 3-Bromo-2,5-dimethoxyaniline (CAS: 115929-62-9)?
3-Bromo-2,5-dimethoxyaniline is mainly used in the pharmaceutical and chemical i...
What regulatory guidelines apply to N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7)?
N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7) is subject to ...
What industries use Carbamic acid, N-[(5S)-5,6-diamino-6-oxohexyl]-, 1,1-dimethylethyl ester (CAS: 24828-96-4)?
This compound is primarily used in the pharmaceutical industry for the synthesis...
How should 2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) be stored?
2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) sho...
What industries use Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9)?
Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9) is utilized in the pharma...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.




