Molecular dynamics simulation of poly(p-xylylene)

Standard

Molecular dynamics simulation of poly(p-xylylene) : Bulk phase and a single molecule. / Gotlib, Igor Yu; Piotrovskaya, Elena M.; De Leeuw, Simon W.

In: Journal of Physical Chemistry C, Vol. 111, No. 18, 10.05.2007, p. 6613-6620.

Research output: Contribution to journal › Article › peer-review

Harvard

Gotlib, IY, Piotrovskaya, EM & De Leeuw, SW 2007, 'Molecular dynamics simulation of poly(p-xylylene): Bulk phase and a single molecule', Journal of Physical Chemistry C, vol. 111, no. 18, pp. 6613-6620. https://doi.org/10.1021/jp0662348

APA

Gotlib, I. Y., Piotrovskaya, E. M., & De Leeuw, S. W. (2007). Molecular dynamics simulation of poly(p-xylylene): Bulk phase and a single molecule. Journal of Physical Chemistry C, 111(18), 6613-6620. https://doi.org/10.1021/jp0662348

Vancouver

Gotlib IY, Piotrovskaya EM, De Leeuw SW. Molecular dynamics simulation of poly(p-xylylene): Bulk phase and a single molecule. Journal of Physical Chemistry C. 2007 May 10;111(18):6613-6620. https://doi.org/10.1021/jp0662348

Author

Gotlib, Igor Yu ; Piotrovskaya, Elena M. ; De Leeuw, Simon W. / Molecular dynamics simulation of poly(p-xylylene) : Bulk phase and a single molecule. In: Journal of Physical Chemistry C. 2007 ; Vol. 111, No. 18. pp. 6613-6620.

BibTeX

@article{59b255a7a330492dab7ff68837a26d27,

title = "Molecular dynamics simulation of poly(p-xylylene): Bulk phase and a single molecule",

abstract = "The bulk phase of poly(p-xylylene) (PPX) at 295-595 K and isolated PPX chains at 195-995 K have been simulated by molecular dynamics using TraPPE-UA model potentials. Thermodynamic properties, molecular mobility, and structural characteristics have been studied. Transitions observed when heating the model systems have been examined. It has been found that the simple model potential allows us to reproduce satisfactorily a number of experimental characteristics of PPX at relatively high temperatures when experiment shows formation of conformationally disordered phases.",

author = "Gotlib, {Igor Yu} and Piotrovskaya, {Elena M.} and {De Leeuw}, {Simon W.}",

year = "2007",

month = may,

day = "10",

doi = "10.1021/jp0662348",

language = "English",

volume = "111",

pages = "6613--6620",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "18",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulation of poly(p-xylylene)

T2 - Bulk phase and a single molecule

AU - Gotlib, Igor Yu

AU - Piotrovskaya, Elena M.

AU - De Leeuw, Simon W.

PY - 2007/5/10

Y1 - 2007/5/10

N2 - The bulk phase of poly(p-xylylene) (PPX) at 295-595 K and isolated PPX chains at 195-995 K have been simulated by molecular dynamics using TraPPE-UA model potentials. Thermodynamic properties, molecular mobility, and structural characteristics have been studied. Transitions observed when heating the model systems have been examined. It has been found that the simple model potential allows us to reproduce satisfactorily a number of experimental characteristics of PPX at relatively high temperatures when experiment shows formation of conformationally disordered phases.

AB - The bulk phase of poly(p-xylylene) (PPX) at 295-595 K and isolated PPX chains at 195-995 K have been simulated by molecular dynamics using TraPPE-UA model potentials. Thermodynamic properties, molecular mobility, and structural characteristics have been studied. Transitions observed when heating the model systems have been examined. It has been found that the simple model potential allows us to reproduce satisfactorily a number of experimental characteristics of PPX at relatively high temperatures when experiment shows formation of conformationally disordered phases.

UR - http://www.scopus.com/inward/record.url?scp=34249697478&partnerID=8YFLogxK

U2 - 10.1021/jp0662348

DO - 10.1021/jp0662348

M3 - Article

AN - SCOPUS:34249697478

VL - 111

SP - 6613

EP - 6620

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 18

ER -

ID: 69896510