Molecular Dynamics Simulations of Liquid Crystalline Order for Tetramers of p-Hydroxybenzoic Acid

1994 ◽  
Vol 98 (31) ◽  
pp. 7685-7691 ◽  
Author(s):  
Johannes Huth ◽  
Thomas Mosell ◽  
Kai Nicklas ◽  
Alla Sariban ◽  
Juergen Brickmann
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Crystalline ◽  
Hydroxybenzoic Acid ◽  
Crystalline Order ◽  
Dynamics Simulations

Substrate induced freezing, melting and depinning transitions in two-dimensional liquid crystalline systems

2022 ◽  
Author(s):  
Bharti bharti ◽  
Debabrata Deb
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulations ◽  
Liquid Crystalline ◽  
Two Dimensional ◽  
One Dimensional ◽  
The One ◽  
Dynamics Simulations

We use molecular dynamics simulations to investigate the ordering phenomena in two-dimensional (2D) liquid crystals over the one-dimensional periodic substrate (1DPS). We have used Gay-Berne (GB) potential to model the...

The EcCLC antiporter embedded in the lipidic liquid crystalline films – molecular dynamics simulations and electrochemistry

2021 ◽  
Author(s):  
Przemysław Miszta ◽  
Ewa Nazaruk ◽  
Dorota Nieciecka ◽  
Mariusz Możajew ◽  
Pawel Krysinski ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Liquid Crystalline ◽  
Cubic Phases ◽  
Crystalline Films ◽  
Dynamics Simulations

Lipidic-liquid crystalline nanostructures (lipidic cubic phases), which are biomimetic and stable in excess of water, were used as a convenient environment to investigate the transport properties of the membrane antiporter...

scholarly journals Engineering Mesophase Stability and Structure via Incorporation of Cyclic Terminal Groups

2021 ◽  
Author(s):  
Richard Mandle ◽  
Laurence Abbott ◽  
Luma Fritsch ◽  
Rachel Parker ◽  
Sam Hart ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Crystalline ◽  
Orientational Order ◽  
Crystalline Solid ◽  
Layer Spacing ◽  
X Ray ◽  
Mesophase Formation ◽  
Dynamics Simulations ◽  
Liquid Crystalline Materials

We report on the characterisation of a number of liquid-crystalline materials featuring cyclic terminal groups, which lead to significant enhancements in the temperature range of the mesomorphic state. Materials with only short terminal chains are able to support lamellar mesophase formation by appending a large terminal cyclic unit at the end of a short methylene spacer. X-ray scattering experiments reveal that the layer spacings of the lamellar smectic phase are significantly larger when a cyclic end-group is present than for equivalent linear unsubstituted materials, but there is no effect on orientational order. Fully atomistic molecular dynamics simulations faithfully reproduce experimental layer spacings and orientational order parameters, and indicate that the cyclic terminal units spontaneously segregate into diffuse sub-layers and thus cause the increased layer spacing. This shape segregation predicted by molecular dynamics simulations is observed in the crystalline solid state by X-ray diffraction.

Sign in / Sign up

Export Citation Format

Share Document