Structure and nanomechanics of linear dendronised polymers: A molecular simulation study

Structure and nanomechanics of linear dendronised polymers: A molecular simulation study. Christopoulos, D., Photinos, D., Stimson, L., Terzis, A., & Vanakaras, A. Journal of Materials Chemistry, 13(11):2756--2764, 2003.

Paper abstract bibtex

We use Monte Carlo algorithms to simulate, on the atomistic scale, the structure and rigidity of model linear dendronised polymers (LDPs) consisting of a poly(para-phenylene) backbone with laterally substituted Fréchet type dendritic units. A coarse-grained representation of united atoms interacting via steric repulsions is employed for the study of the equilibrium structure of single LDPs as a function of dendron generation, g. Backbone conformation averages and dendron mass distributions are calculated for g = 0 to 5 and are used to elucidate the mechanism of stiffening of the LDP with increasing g. Congestion-induced stiffening, reflecting on the response of the backbone to linear extension as well as to bend and torsion deformations, is clearly detected for g = 4 and is dramatically intensified at g = 5 where, in addition, strongly bent and twisted structures develop along the backbone contour and reduce appreciably the equilibrium elongation of the LDP.

@article{christopoulos_structure_2003,
	title = {Structure and nanomechanics of linear dendronised polymers: {A} molecular simulation study},
	volume = {13},
	shorttitle = {Structure and nanomechanics of linear dendronised polymers},
	url = {http://www.scopus.com/scopus/inward/record.url?eid=2-s2.0-0242491506&partnerID=40},
	abstract = {We use Monte Carlo algorithms to simulate, on the atomistic scale, the structure and rigidity of model linear dendronised polymers (LDPs) consisting of a poly(para-phenylene) backbone with laterally substituted Fréchet type dendritic units. A coarse-grained representation of united atoms interacting via steric repulsions is employed for the study of the equilibrium structure of single LDPs as a function of dendron generation, g. Backbone conformation averages and dendron mass distributions are calculated for g = 0 to 5 and are used to elucidate the mechanism of stiffening of the LDP with increasing g. Congestion-induced stiffening, reflecting on the response of the backbone to linear extension as well as to bend and torsion deformations, is clearly detected for g = 4 and is dramatically intensified at g = 5 where, in addition, strongly bent and twisted structures develop along the backbone contour and reduce appreciably the equilibrium elongation of the LDP.},
	number = {11},
	urldate = {2009-01-31TZ},
	journal = {Journal of Materials Chemistry},
	author = {Christopoulos, D.K. and Photinos, D.J. and Stimson, L.M. and Terzis, A.F. and Vanakaras, A.G.},
	year = {2003},
	pages = {2756--2764}
}

Downloads: 0

{"_id":"GwsxDqyivHzWuBoNn","bibbaseid":"christopoulos-photinos-stimson-terzis-vanakaras-structureandnanomechanicsoflineardendronisedpolymersamolecularsimulationstudy-2003","downloads":0,"creationDate":"2017-09-22T18:15:46.709Z","title":"Structure and nanomechanics of linear dendronised polymers: A molecular simulation study","author_short":["Christopoulos, D.","Photinos, D.","Stimson, L.","Terzis, A.","Vanakaras, A."],"year":2003,"bibtype":"article","biburl":"https://api.zotero.org/users/37240/collections/UA8DART9/items?key=vay11ruVVVxMteXiHeqn5LN7&format=bibtex&limit=100","bibdata":{"bibtype":"article","type":"article","title":"Structure and nanomechanics of linear dendronised polymers: A molecular simulation study","volume":"13","shorttitle":"Structure and nanomechanics of linear dendronised polymers","url":"http://www.scopus.com/scopus/inward/record.url?eid=2-s2.0-0242491506&partnerID=40","abstract":"We use Monte Carlo algorithms to simulate, on the atomistic scale, the structure and rigidity of model linear dendronised polymers (LDPs) consisting of a poly(para-phenylene) backbone with laterally substituted Fréchet type dendritic units. A coarse-grained representation of united atoms interacting via steric repulsions is employed for the study of the equilibrium structure of single LDPs as a function of dendron generation, g. Backbone conformation averages and dendron mass distributions are calculated for g = 0 to 5 and are used to elucidate the mechanism of stiffening of the LDP with increasing g. Congestion-induced stiffening, reflecting on the response of the backbone to linear extension as well as to bend and torsion deformations, is clearly detected for g = 4 and is dramatically intensified at g = 5 where, in addition, strongly bent and twisted structures develop along the backbone contour and reduce appreciably the equilibrium elongation of the LDP.","number":"11","urldate":"2009-01-31TZ","journal":"Journal of Materials Chemistry","author":[{"propositions":[],"lastnames":["Christopoulos"],"firstnames":["D.K."],"suffixes":[]},{"propositions":[],"lastnames":["Photinos"],"firstnames":["D.J."],"suffixes":[]},{"propositions":[],"lastnames":["Stimson"],"firstnames":["L.M."],"suffixes":[]},{"propositions":[],"lastnames":["Terzis"],"firstnames":["A.F."],"suffixes":[]},{"propositions":[],"lastnames":["Vanakaras"],"firstnames":["A.G."],"suffixes":[]}],"year":"2003","pages":"2756--2764","bibtex":"@article{christopoulos_structure_2003,\n\ttitle = {Structure and nanomechanics of linear dendronised polymers: {A} molecular simulation study},\n\tvolume = {13},\n\tshorttitle = {Structure and nanomechanics of linear dendronised polymers},\n\turl = {http://www.scopus.com/scopus/inward/record.url?eid=2-s2.0-0242491506&partnerID=40},\n\tabstract = {We use Monte Carlo algorithms to simulate, on the atomistic scale, the structure and rigidity of model linear dendronised polymers (LDPs) consisting of a poly(para-phenylene) backbone with laterally substituted Fréchet type dendritic units. A coarse-grained representation of united atoms interacting via steric repulsions is employed for the study of the equilibrium structure of single LDPs as a function of dendron generation, g. Backbone conformation averages and dendron mass distributions are calculated for g = 0 to 5 and are used to elucidate the mechanism of stiffening of the LDP with increasing g. Congestion-induced stiffening, reflecting on the response of the backbone to linear extension as well as to bend and torsion deformations, is clearly detected for g = 4 and is dramatically intensified at g = 5 where, in addition, strongly bent and twisted structures develop along the backbone contour and reduce appreciably the equilibrium elongation of the LDP.},\n\tnumber = {11},\n\turldate = {2009-01-31TZ},\n\tjournal = {Journal of Materials Chemistry},\n\tauthor = {Christopoulos, D.K. and Photinos, D.J. and Stimson, L.M. and Terzis, A.F. and Vanakaras, A.G.},\n\tyear = {2003},\n\tpages = {2756--2764}\n}\n\n","author_short":["Christopoulos, D.","Photinos, D.","Stimson, L.","Terzis, A.","Vanakaras, A."],"key":"christopoulos_structure_2003","id":"christopoulos_structure_2003","bibbaseid":"christopoulos-photinos-stimson-terzis-vanakaras-structureandnanomechanicsoflineardendronisedpolymersamolecularsimulationstudy-2003","role":"author","urls":{"Paper":"http://www.scopus.com/scopus/inward/record.url?eid=2-s2.0-0242491506&partnerID=40"},"downloads":0},"search_terms":["structure","nanomechanics","linear","dendronised","polymers","molecular","simulation","study","christopoulos","photinos","stimson","terzis","vanakaras"],"keywords":[],"authorIDs":[],"dataSources":["Bzdoqkk7mkFYLXfgY"]}