Two-dimensional Monte-Carlo simulations of lattice polymers were carried out employing Lennard-Jones (LJ) type intramolecular interactions. The shape-dependent properties of these polymers were studied over a large range of interaction parameters and temperatures. The variation of the critical constant was also analysed. Two-dimensional surfaces of sections were used to determine the portions of the parameter space which corresponded to theta-conditions. The behaviour of LJ polymers far from theta-conditions was determined. The investigations were facilitated by a simple scaling argument which resulted in considerable time savings in computations.


Understanding the influence of hydrogen bonding and diisocyanate symmetry on the morphology and properties of segmented polyurethanes and polyureas: Computational and experimental study
Sami, Selim; Yıldırım, Erol; Yurtsever, Mine; Yurtsever, Ersin; Yilgor, Emel; Yilgor, Iskender; Wilkes, Garth L. (Elsevier BV, 2014-09-02)
Quantum mechanical calculations (QMC) and dissipative particle dynamics (DPD) siniulations were utilized to understand the nature of the short and long-range hydrogen bonding and its influence on the microphase morphology in segmented polyurethanes and segmented polyureas prepared without chain extenders through the stoichiometric reactions of hydroxy or amine terminated poly(tetramethylene oxide) (PTMO-1000) with 1,4-phenylene diisocyanate (PPDI) and 1,3-phenylene diisocyanate (MPDI). The possibility of lo...
Electrochemical and Optical Studies of Furan and Thieno[3,2-b]thiophene End Capped Benzotriazole Derivatives
AKBASOGLU, Naime; BALAN, Abidin; BARAN, Derya; Çırpan, Ali; Toppare, Levent Kamil (Wiley, 2010-12-01)
Two new 2-dodecyl benzotriazole (BTz) based donor-acceptor-donor (DAD) type polymers were synthesized and characterized in terms of their electrochemical and spectral properties. These DAD type polymers were synthesized electrochemically from furan or thieno[3,2-b]thiophene (TT) endcapped BTz monomers. Furan based and thieno[3,2-b]thiophene based monomers showed monomer oxidations at 1.15 and 1.25 V, respectively, which eased the formation of conducting polymer films without overoxidation. Cyclic voltammetr...
Tuerker, Lemi; Atalar, Taner; Guemues, Selcuk (Informa UK Limited, 2009-01-01)
Computational studies on tetranitro derivatives of [2,2]paracyclophane are carried out at B3LYP/6-31G(d,p) level of theory. Optimized geometries, electronic structures and some thermodynamic properties have been obtained in their ground states. Also, detonation performances were evaluated by the Kamlet-Jacobs equations, based on the quantum-chemical calculated densities and heat of formation values. Aromaticities were investigated by performing NICS (nucleus independent chemical shift) calculations using th...
Conducting copolymers of random and block copolymers of electroactive and liquid crystalline monomers with pyrrole and thiophene
Camurlu, Pinar; Toppare, Levent Kamil; Yilmaz, Faruk; Yagci, Yusuf; Galli, Giancarlo (Informa UK Limited, 2007-03-01)
Block and random copolymers having 3-methyl thienylmethacrylate and 6-(4-cyanobiphenyl-4'-oxy) hexyl acrylate moieties were utilized as precursor polymers in this study. Electrochemical copolymerizations were performed in the presence of thiophene or pyrrole in acetonitrile-tetrabutylammonium tetrafluoroborate (TBAFB) at constant potential. The characterizations were performed by cyclic voltammetry (CV), fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), thermal gravime...
DFT calculations of pentalenoquinones: towards the interception of 2-bromopentalene-1,5-dione
Atalar, Taner; Algi, Fatih; Balcı, Metin (ARKAT USA, Inc., 2008-01-01)
To reveal the stability and the aromatic character of pentalenoquinones (PQs) 1-4 and the corresponding bromo derivatives (Br-PQs) 6-9, DFT calculations (B3LYP/6-311+G(d,p)) concerning the geometry optimization, total energy and nucleus independent chemical shift (NICS) values were performed. It was found that all of the compounds have planar geometry. As the energy difference between HOMO-LUMO energy levels (Delta epsilon=epsilon(LUMO) - epsilon(HOMO)) and total energies were considered for the pentalene f...
Citation Formats
E. YURTSEVER and S. ISSEVER, “LATTICE POLYMERS - BEHAVIOR FAR FROM THETA-CONDITIONS,” POLYMER, pp. 2725–2728, 1992, Accessed: 00, 2020. [Online]. Available: