Computer simulation of structure and mechanical properties of polymer liquid crystals

Melker, Alexander I.; Efleev, Alexander N.

doi:10.1080/00222349908248138

Cited by 7 publications

(4 citation statements)

References 12 publications

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“…The simulation of mechanical properties is widely studied by MD method in energetic polymer system, 24 amorphous polymer nanostructures 25 and polymer liquid crystals. 26 Any body or element thereof, which is acted on by external forces is in a state of stress. Moreover, if the body is in equilibrium, the external stress must be exactly balanced by internal forces.…”

Section: Simulation On Mechanical Properties Of Htpe and Energetic Pl...mentioning

confidence: 99%

Molecular dynamic simulations on the interaction between an HTPE polymer and energetic plasticizers in a solid propellant

Fu¹,

Fan²,

et al. 2015

RSC Adv.

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In order to study the interaction between polymer and plasticizers in solid propellant and their underlying mechanisms, molecular dynamics (MD) simulations with compass force field were performed to investigate the Hydroxy Terminated PolyEther (HTPE) polymer and some energetic plasticizers including Nitroglycerin (NG)/Butanetriol Trinitrate (BTTN) mixture, bis (2, 2-Dintropropyl) acetal (BDNPA)/bis (2, 2-Dinitropropyl) formal (BDNPF) mixture and N-butyl-N-(2-nitroxy-ethyl) nitramine (Bu-NENA). Also, the mechanical properties for HTPE polymer containing energetic plasticizers were theoretically and experimentally studied. It was shown that the HTPE polymer is miscible with all involved energetic plasticizers which can improve the mechanical property of HTPE polymer. The order of binding energies between HTPE and energetic plasticizers are found to be HTPE/Bu-NENA> HTPE/BDNPA/BDNPF> HTPE/NG/BTTN.

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Section: Simulation On Mechanical Properties Of Htpe and Energetic Pl...mentioning

confidence: 99%

Molecular dynamic simulations on the interaction between an HTPE polymer and energetic plasticizers in a solid propellant

Fu¹,

Fan²,

et al. 2015

RSC Adv.

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“…6 A'. The reasons for such a choice are discussed at greater length elsewhere [8][9][10] The cutoff radii were equal to = 7.0, 7.5, and 9. 0 A, respectively.…”

Section: Modelmentioning

confidence: 99%

New molecular dynamics predicts fullerene formation

Kornilov¹,

Melker²,

Romanov³

2001

Fourth International Workshop on Nondestructive Testing and Computer Simulations in Science and Engineering

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In this contribution, we report on a study ofthe growth of fullerens from small clusters. A key factor in molecular dynamics modeling is the choice of interatomic potential. Ab initio molecular dynamics requires extensive computer resources, so that is outside the scope of most complex systems. We have developed simpler molecular dynamics model of charges at bonds which takes into account the electronic and atomic degrees of freedom and which can be implemented using a personal computer. Our approach has the possibility of studying the excited states formed by electronic transitions. The fundamental difference is that previously one only considered the static atomic subsystem whereas now we investigate both subsystems, atomic and electronic, simultaneously. We have found that the cluster growth is accompanied by the resonance of the electronic and atomic degrees of freedom.

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“…Secondly, there is intrinsic anisotropy in the liquid crystalline state, which requires the simulation program not only being able to simulate movements of molecules accurately but also can perform large scale investigations efficiently. Recent literatures [6][7][8] show existing molecular models have limitations in studying nano flow of LCP melts on large size. For instance, although being accurate in describing movements of LCP molecular chains, Gay-Berne(GB)/Lennard-Jones(LJ) model needs very long computational time, which is unbearable for computing large amount of molecules for forming collective phenomena.…”

Section: Introductionmentioning

confidence: 99%

Study of surface conditions and shear flow of LCP melts in nanochannels through molecular dynamics simulation

Yung

et al. 2006

Polymer

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Computer simulation of structure and mechanical properties of polymer liquid crystals

Cited by 7 publications

References 12 publications

Molecular dynamic simulations on the interaction between an HTPE polymer and energetic plasticizers in a solid propellant

Molecular dynamic simulations on the interaction between an HTPE polymer and energetic plasticizers in a solid propellant

New molecular dynamics predicts fullerene formation

Study of surface conditions and shear flow of LCP melts in nanochannels through molecular dynamics simulation

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