Mesogenic system simulation in the liquid state of aggregation

Agelmenev, M.E.; Bratukhin, S. M.; Muldakhmetov, Z. M.; Polikarpov, V. V.

doi:10.1134/s0036024410070149

Cited by 4 publications

(5 citation statements)

References 5 publications

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“…As it is shown in the [8,9], at the big modeling times without setting the boundaries the ordering degree of the liquid crystals tends to vanish. Obviously, this fact contradicts with real physical nature of the researched compounds.…”

Section: Introductionmentioning

confidence: 88%

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The Modeling with Free Boundary

Agelmenev

2011

Molecular Crystals and Liquid Crystals

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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

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Section: Introductionmentioning

confidence: 88%

“…The analysis of results [9] shows that average energy DH changes within 1 kcal=mol in an interval from 10 to 850 ps. It is comparable difference between conformations.…”

Section: Introductionmentioning

confidence: 99%

The Modeling with Free Boundary

Agelmenev

2011

Molecular Crystals and Liquid Crystals

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“…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.…”

Section: The Methodology Of the Analysismentioning

confidence: 99%

“…In the study of the influence of some parameters the number of molecules of PEC was unchanged and they were oriented planar respectively to the graphene's plane. 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].…”

Section: The Methodology Of the Analysismentioning

confidence: 99%

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

Agelmenev¹

2022

Eurasian phys. tech. j.

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Experiments on computer simulation of the behavior of polar nematic phenylpropargyl ethers of parachlorophyllens on the surface of graphene nanoribbon made it possible to reveal a number of regularities. The dynamics of moleculesis studied when the dimensions of graphene change under the action of an electric field and temperature. As a research method, the method of molecular dynamics was used in the approximation of a liquid state of aggregation. The simulation was carried out in the atomistic approach. It was shown that the graphene nanoribbon and electric filed defines the self-assembly of the nematic liquid crystals molecules in the biaxial state. These states appear at the variation of the graphene nanoribbon ratio of width to length. It was found that in the clearing area the ordering of the parachlorophyllens starts to grow when the value of the ratio of width to length is 3: 1.

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“…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.…”

Section: Physical Chemistry Of Nanoclusters and Nanomaterialsmentioning

confidence: 99%

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

Agelmenev

Muldakhmetov

Bratukhin

et al. 2015

Russ. J. Phys. Chem.

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The results from computer modeling of the behavior of nematic liquid crystals on two-walled carbon nanotubes under the effects of temperature and an electric field are presented. It is found that two-axis states appear when the direction of vectors of electric field intensity and nanotube axis match. The differences between the behavior of polar and nonpolar liquid crystals are demonstrated.Keywords: liquid crystals, structure, effect of electric field and temperature, carbon nanotube.

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Mesogenic system simulation in the liquid state of aggregation

Cited by 4 publications

References 5 publications

The Modeling with Free Boundary

The Modeling with Free Boundary

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

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

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