Towards in silico liquid crystals. Realistic transition temperatures and physical properties for n-cyanobiphenyls via molecular dynamics simulations

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Giustiniano TiberioClaudio Zannoni

Abstract

We study the important n-cyanobiphenyl (with n= 4-8) series of mesogens, using modelling and molecular dynamics simulations. We are able to obtain spontaneously ordered nematics upon cooling isotropic samples of 250 molecules. By using the united-atom force field developed herein, we show that the experimental isotropic-nematic transition temperatures are reproduced within 4 K, allowing a molecular-level interpretation of the odd-even effect along the series. Other properties, like densities, orientational order parameters and NMR residual dipolar couplings are also reproduced well, demonstrating the feasibility of predictive in silico modelling of nematics from the molecular structure.

References

Dec 12, 2001·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Y LansacN A Clark
Mar 6, 2004·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Roberto BerardiClaudio Zannoni
Jul 28, 2005·Journal of the American Chemical Society·Roberto BerardiClaudio Zannoni
Oct 14, 2005·Journal of Computational Chemistry·James C PhillipsKlaus Schulten
Feb 14, 2006·The Journal of Physical Chemistry. B·Luca De GaetaniAlessandro Tani
May 6, 2006·The Journal of Chemical Physics·Andrew J McDonald, Simon Hanna
Jul 21, 2006·The Journal of Physical Chemistry. B·Ivo CacelliAlessandro Tani
Aug 16, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Mine Ilk Capar, Emine Cebe
Feb 7, 2007·Physical Review Letters·Jorge Peláez, Mark R Wilson
May 2, 2007·Journal of Computational Chemistry·Mine Ilk Capar, Emine Cebe

❮ Previous
Next ❯

Citations

Aug 16, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Dylan T KingDavid K Chalmers
Oct 9, 2013·Physical Chemistry Chemical Physics : PCCP·Lara QuerciagrossaClaudio Zannoni
Sep 30, 2014·The Journal of Physical Chemistry. B·Claudia CaddeoAlessandro Mattoni
Nov 10, 2009·The Journal of Chemical Physics·Roberto BerardiMark R Wilson
Feb 9, 2010·The Journal of Chemical Physics·Masanao GotoKen Ishikawa
Aug 17, 2010·The Journal of Chemical Physics·Cheng K LeeShow A Chen
Oct 5, 2010·The Journal of Chemical Physics·Antonio MonariThierry Leininger
Jun 8, 2013·The Journal of Chemical Physics·Mattia Felice PalermoClaudio Zannoni
Aug 26, 2014·The Journal of Chemical Physics·Egor D GertsSergey V Dvinskikh
Sep 6, 2014·Soft Matter·Paolo BiscariStefano S Turzi
Dec 25, 2015·Physical Chemistry Chemical Physics : PCCP·Silvia OrlandiClaudio Zannoni
Sep 25, 2010·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·W GwizdałaZ Gburski
Jun 6, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Adriana PietropaoloEnrico Rizzarelli
Apr 17, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Yoann OlivierClaudio Zannoni
Apr 3, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Antonio PizzirussoClaudio Zannoni
Sep 18, 2015·Physical Chemistry Chemical Physics : PCCP·Mattia Felice PalermoClaudio Zannoni
Aug 12, 2015·The Journal of Physical Chemistry. B·Rashmi Prabhu, Channabasaveshwar V Yelamaggad
Jul 15, 2015·The Journal of Chemical Physics·Adrian C J WeberClaudio Zannoni
May 20, 2014·Soft Matter·Abhijeet A JoshiJuan J de Pablo
May 21, 2016·Physical Chemistry Chemical Physics : PCCP·T S VelayuthamR Hashim
Feb 9, 2017·Journal of the American Chemical Society·Monirosadat SadatiJuan J de Pablo
Jul 3, 2018·Physical Chemistry Chemical Physics : PCCP·Pritam Kumar JanaLasse Laurson
Jul 25, 2009·Nature Materials·Ralf Stannarius
Mar 24, 2018·Physical Review Letters·Hythem SidkyJonathan K Whitmer
Apr 30, 2017·Nature Communications·Mohammad RahimiJuan J de Pablo
Mar 14, 2012·Journal of Computational Chemistry·Ivo CacelliGiacomo Prampolini
May 5, 2018·Soft Matter·Silvia Orlandi, Claudio Zannoni

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.