Molecular simulation of thermophysical properties of aromatic polymers containing oxetane ring in the main chain

Thermal and kinetic characteristics in non-isothermal conditions of some aromatic copolyethers containing an octomethylenic spacer

“…For a better understanding of this behavior, theoretical conformational analyses were e®ectuated. In our previous studies, the molecular modeling was very helpful in explaining the speci¯c degradation phenomena [8,12,13] or supra-molecular behavior [14,15,16,17]. If the polar surface is less than 5-5.5%, these studies indicate that the degradation process is not a®ected by the chain polarity [12,13].…”

A combined experimental and computational study on the material properties of shape memory polyurethane

“…Atomistic molecular simulations have proved very successful in the pharmaceutical industry [19,20], and have also been applied successfully to predicting material properties throughout the last decade and become widely accepted as a powerful technique for understanding some of the properties exhibited by materials [21,22]. Many such studies have been devoted to synthetic polymers of interest for industrial applications [23][24][25][26].…”

Prediction of liquid crystalline properties of poly(1,4-phenylene sebacate-oxybenzoate) by Monte Carlo simulation

“…Among these, aromatic polymers are distinguished by their excellent thermal stability and good mechanical strength, resulting from the special arrangement of the aromatic groups [1][2][3][4][5][6][7][8][9][10]. Many aromatic polymers have the potential to form a mesophase, because of the mesogenic character of their aromatic groups.…”

“…In fact, an important goal in the synthesis of LCP is to design molecules with the necessary order to form a mesophase yet with sufficient chain flexibility so that the crystal melting temperature (T m ) is reached within the range of normal processing temperatures. Due to their unique physical properties like high strength and modulus, good thermal endurance, small linear expansion coefficient (comparable with ceramics), high chemical resistance, significant attention has been devoted to these materials [9][10][11][12][13][14][15]. One of the distinguishing structural properties of these polymers is the ease in producing a uniform molecular orientation [16][17].…”

“…Due to their unique physical properties like high strength and modulus, good thermal endurance, small linear expansion coefficient (comparable with ceramics), high chemical resistance, significant attention has been devoted to these materials [9][10][11][12][13][14][15]. One of the distinguishing structural properties of these polymers is the ease in producing a uniform molecular orientation [16][17]. Therefore, LCP offer potential solutions for problems that conventional materials are unable to solve, and possible applications arise where the combination of these properties are basic requirements.…”