Structure, dynamics, and molecular properties of liquid crystal molecules and fragments from first-principles computer simulations performed on Cray T3D

1998 ◽  
Author(s):  
C. J. Adam ◽  
S. J. Clark ◽  
Jason Crain
Keyword(s):  
Liquid Crystal ◽  
Computer Simulations ◽  
First Principles ◽  
Molecular Properties ◽  
Structure Dynamics

Infrared Liquid Crystal Tunable Filters

1997 ◽  
Vol 479 ◽  
Author(s):  
Shin-Tson Wu ◽  
Chiung-Sheng Wu
Keyword(s):  
Liquid Crystal ◽  
Liquid Crystals ◽  
Absorption Coefficient ◽  
Response Time ◽  
Layer Thickness ◽  
Absorption Spectra ◽  
Computer Simulations ◽  
Contrast Ratio ◽  
Tunable Filters ◽  
Fabry Perot

AbstractComputer simulations on Fabry-Perot liquid crystal tunable filters are performed in the 3–5 and 8–12 μm bands and some discrete laser lines. Effects of transmittance, contrast ratio and response time on liquid crystal birefringence, layer thickness, absorption coefficient and reflectivity of mirrors are analyzed. Absorption spectra and responsible mechanisms of liquid crystals in the 2.5–20 μm region are studied. The fluorinated tolane and diphenyl-diacetylenes and dialkyl diphenyldiacetylenes are found to possess low absorption in the mid-IR range. Mixtures of these compounds will find useful applications for the proposed IR tunable filters.

scholarly journals Equation of state of hot, dense magnesium derived with first-principles computer simulations

2020 ◽  
Vol 27 (9) ◽  
pp. 092706 ◽  
Author(s):  
Felipe González-Cataldo ◽  
François Soubiran ◽  
Burkhard Militzer
Keyword(s):  
Equation Of State ◽  
Computer Simulations ◽  
First Principles

Properties of liquid crystal molecules from first principles computer simulation

1997 ◽  
Vol 22 (4) ◽  
pp. 469-475 ◽  
Author(s):  
S. J. CLARK ◽  
C. J. ADAM ◽  
G. J. ACKLAND ◽  
J. WHITE ◽  
J. CRAIN
Keyword(s):  
Computer Simulation ◽  
Liquid Crystal ◽  
First Principles

Interaction of fullerene chains and a lipid membrane via computer simulations

RSC Advances ◽  
2014 ◽  
Vol 4 (57) ◽  
pp. 30215-30220 ◽  
Author(s):  
Wen-de Tian ◽  
Kang Chen ◽  
Yu-qiang Ma
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Computer Simulations ◽  
Membrane Structure ◽  
Lipid Membrane ◽  
Coarse Grained ◽  
Structure Dynamics ◽  
Dynamics Simulations ◽  
Fullerene Polymers ◽  
Coarse Grained Molecular Dynamics

Coarse-grained molecular dynamics simulations were employed to study the fullerene polymers with various functionalization degrees interacting with the DPPC membrane. Structure, dynamics, and thermodynamics of systems were analyzed.

Modelling Damping in Computer Simulations: Is All Damping Viscous?

2011 ◽  
Author(s):  
Hugh Goyder
Keyword(s):  
Computer Simulations ◽  
First Principles ◽  
Damping Force ◽  
Lagrange’S Equation ◽  
Starting Point ◽  
Air Resistance ◽  
Viscoelastic Effects ◽  
Dissipation Model ◽  
Dynamic Components ◽  
Damping Model

The standard damping model is the viscous dashpot for which the damping force is proportional to velocity. However, this simple model seems not to reflect real conditions where there may be viscoelastic effects, friction or air resistance. No general models for damping are available that can be developed from first principles and used in computer simulations. To help with this difficulty the fundamental theory that should underpin any general damping model is assembled here. The only available formulation for damping in mechanics is the Rayleigh dissipation model that can be used with Lagrange’s equation. This model is strictly viscous and linear. The possibility of using this model for all damping circumstances is examined. A starting point for the development of a theory is the need for causality. This need is used to formulate the concept of a pure dashpot (i.e. not mixed with other dynamic components) which is shown to be viscous. Furthermore in order to represent damping in general it is necessary to embed the viscous dashpot with other mechanical components which are not dissipative and are either linear or nonlinear. It appears that even for non-linear systems the only form of damper that is possible is the linear viscous dashpot.

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