Static and Dynamic Properties of a n-C100H202 Melt from Molecular Dynamics Simulations Export

@article{paul00, abstract = {Abstract: We present in this work results from atomistic molecular dynamics simulations of a n-C100H202 melt. This work represents a first effort to simulate a fully equilibrated ensemble of chains of sufficient length to follow Gaussian chains statistics and hence Rouse-like chain dynamics, employing well-validated, realistic potentials. In order to allow full equilibration the simulations were performed at experimental densities at high temperatures (450 K). Here we report on the static and dynamic properties of the melt obtained from two models, a united atom and an explicit atom model, and compare these results with experiment. These comparisons allow for a quantitative evaluation of the models and provide insight into the modeled system and the influence of the level of atomistic detail considered.}, address = {IBM Research Division, Almaden Research Center, 650 Harry Road, San Jose, California 95120-6099}, author = {Paul, W. and Smith, G. D. and Yoon, D. Y.}, citeulike-article-id = {2186005}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/ma971184d}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/ma971184d}, day = {15}, doi = {10.1021/ma971184d}, journal = {Macromolecules}, keywords = {alkane, coarse, grain, md}, month = {December}, number = {25}, pages = {7772--7780}, posted-at = {2008-01-01 20:02:23}, priority = {2}, title = {Static and Dynamic Properties of a n-C100H202 Melt from Molecular Dynamics Simulations}, url = {http://dx.doi.org/10.1021/ma971184d}, volume = {30}, year = {1997} }

TY - JOUR ID - paul00 L3 - citeulike-article-id:2186005 N2 - Abstract: We present in this work results from atomistic molecular dynamics simulations of a n-C100H202 melt. This work represents a first effort to simulate a fully equilibrated ensemble of chains of sufficient length to follow Gaussian chains statistics and hence Rouse-like chain dynamics, employing well-validated, realistic potentials. In order to allow full equilibration the simulations were performed at experimental densities at high temperatures (450 K). Here we report on the static and dynamic properties of the melt obtained from two models, a united atom and an explicit atom model, and compare these results with experiment. These comparisons allow for a quantitative evaluation of the models and provide insight into the modeled system and the influence of the level of atomistic detail considered. IS - 25 JF - Macromolecules AD - IBM Research Division, Almaden Research Center, 650 Harry Road, San Jose, California 95120-6099 EP - 7780 TI - Static and Dynamic Properties of a n-C100H202 Melt from Molecular Dynamics Simulations VL - 30 SP - 7772 KW - alkane KW - coarse KW - grain KW - md AU - Paul, W AU - Smith, GD AU - Yoon, DY PY - 1997/12/15/ UR - http://dx.doi.org/10.1021/ma971184d ER -