The Modeling with Free Boundary

Abstract

In this work the results of modeling of the liquid crystals that have different types of the mesomorphism are presented. The simulation was done by the method of the molecular dynamics without setting boundary conditions, which is allowed for recording the liquid aggregate state.Keywords Arylpropargyl ethers of phenols; asymmetrically substituted 1,1 0 -bis ferrocene; modeling with free boundary; nematic and smectic liquid crystal

The Influence of Size Effects on the Ordering of Liquid Crystals Located on Nanoribbon Graphene

“…As a sample the nematic liquid crystal -phenylpropargyl ether of PEC [15], located on the nanoribbon graphene in a planar orientation was used. For the modeling of the behavior of these compounds we used the method of molecular dynamics based on the program GROMACS [16] version 3.3.1 approaching liquid state [17][18][19]. In the modeling the NPT ensemble is used, the modeling time at a given temperature was 10 ps.…”

“…The structure of the graphene was chosen in the form of zigzag (Z) and armchair (A) [18]. The method of preparing and analysis of modeling results is presented in [15,19].…”

Effects of temperature and electric field on the structure of liquid crystals in the presence of carbon nanotube

“…The behavior of these compounds was modeled in an approximation of the liquid aggregative state [16][17][18] by means of molecular dynamics using the GRO-MACS 3.3.1 software package [15]. An NPT ensemble was used in our modeling.…”