Molecular dynamics simulation of incommensurate structure

Pan, Yuansheng; Brown, David; Chapuis, G.

doi:10.1080/00150190108225044

Cited by 3 publications

(7 citation statements)

References 5 publications

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“…A NPT simulation is then carried out to adjust the system to the required state by applying the compensating pressure tensor. The MD simulations can thus well reproduce the experimental structures at starting temperatures (Pan et al, 2002(Pan et al, , 2003Pan, Birkedal et al, 2004;Pan, Brown et al, 2004a). This gives also the possibility to reproduce the observed phase transition occurring not too far from the starting temperature.…”

Section: Challenge From Diffraction Resultsmentioning

confidence: 54%

“…However, owing to the application of generic potentials (or force ®eld), the accuracy of MD simulation is usually worse than 5% for lattice parameters (Pan et al, 2002). It is thus almost impossible to reproduce the experimental structure with the same accuracy.…”

Section: Challenge From Diffraction Resultsmentioning

confidence: 99%

“…An external pressure tensor ®eld is introduced to compensate for the de®ciencies of the selected force ®eld (Pan et al, 2003). This guarantees that MD simulation can well reproduce the experimental measurements.…”

Section: Challenge From Diffraction Resultsmentioning

confidence: 99%

“…A compensating external pressure tensor is therefore needed to correct the de®ciencies in the applied force ®eld in order to reproduce the experimental lattice parameters in the ®xed-temperature MD simulation (Pan et al, 2003). With the compensating external pressure tensor applied, the volume can be written as follows.…”

Section: Challenge From Diffraction Resultsmentioning

confidence: 99%

“…In our case, lattice constants and angles of the simulation, density, meansquare displacements and torsion angle energy for the whole temperature range provides the requested information (Pan et al, 2001(Pan et al, , 2002. In the crystalline phase, phase transitions are found at about 290 and 150 K.…”

Section: Phase Transitionsmentioning

confidence: 99%

See 4 more Smart Citations

Molecular dynamics investigations of modulated phases in organic materials

Pan

Chapuis

2004

Acta Cryst Sect A

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In order to apply the molecular dynamics (MD) method to simulate modulated phases in organic materials, a compensating external pressure tensor is proposed to compensate for the de®ciencies of the force ®eld applied in the simulation. MD can well reproduce modulated phases that have been measured by diffraction. Mechanisms of incommensurate modulation are revealed from the simulations. Details of the structures relating to the origins and mechanisms giving rise to the formation of modulated phases are presented.

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Section: Challenge From Diffraction Resultsmentioning

confidence: 54%

Section: Challenge From Diffraction Resultsmentioning

confidence: 99%

Section: Challenge From Diffraction Resultsmentioning

confidence: 99%

Section: Challenge From Diffraction Resultsmentioning

confidence: 99%

Section: Phase Transitionsmentioning

confidence: 99%

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Molecular dynamics investigations of modulated phases in organic materials

Pan

Chapuis

2004

Acta Cryst Sect A

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Relaxation of open crystal structures with a density functional tight-binding scheme: Illustration in the case of the acetonitrile crystal

Beaucamp

Mathieu

Агафонов

2005

Computational Materials Science

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Mechanism of the incommensurate phase in hexamethylene-tetramine suberate: A molecular-dynamics study

2002

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Hexamethylene-tetramine suberate (C 6 H 12 N 4 )͓HOOC-(CH 2 ) 6 -COOH͔ is an incommensurate structure which has been solved from single-crystal x-ray-diffraction data. A molecular-dynamics simulation of this system was carried out from 15 to 580 K. A second-generation consistent force field ͑CFF͒, was used to describe the interactions between atoms. In order to account for deficiencies in the force field, a compensating pressure tensor field was applied during the simulation. The experimental structure at 298 K was taken as the starting structure, and the phase transitions were investigated over an extended temperature range. A highsymmetry commensurate structure exists at temperatures between 410 and 290 K. For temperatures lower than 290 K, a periodicity appears in the structure. The system reaches a low-symmetry lock-in phase at about 150 K. An incommensurate structure appears between the high-and low-symmetry phases between 290 and 150 K. The periodicity associated with the incommensurate modulation is due to the appearance of additional longrange ordering of the carbon chains. The present molecular-dynamics simulation reproduces well the experimental x-ray-diffraction results, and provides insight into the origin of the incommensurate behavior.

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Molecular dynamics simulation of incommensurate structure

Cited by 3 publications

References 5 publications

Molecular dynamics investigations of modulated phases in organic materials

Molecular dynamics investigations of modulated phases in organic materials

Relaxation of open crystal structures with a density functional tight-binding scheme: Illustration in the case of the acetonitrile crystal

Mechanism of the incommensurate phase in hexamethylene-tetramine suberate: A molecular-dynamics study

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