Coarse-grained MC simulations of polymer nanocomposites
Başlık çevirisi mevcut değil.
- Tez No: 523367
- Danışmanlar: Dr. WAYNE L. MATTICE
- Tez Türü: Doktora
- Konular: Polimer Bilim ve Teknolojisi, Polymer Science and Technology
- Anahtar Kelimeler: Belirtilmemiş.
- Yıl: 2007
- Dil: İngilizce
- Üniversite: The University of Akron
- Enstitü: Yurtdışı Enstitü
- Ana Bilim Dalı: Belirtilmemiş.
- Bilim Dalı: Belirtilmemiş.
- Sayfa Sayısı: 188
Özet
Özet yok.
Özet (Çeviri)
A new generation of MC Simulations for dense melts of coarse-grained chains on a high coordination lattice has been developed so that the simulations incorporate nanoscale filler particles. In this unique approach, filler particles and matrix chains are built from the same chemical structural building unit. With this special construction method, pair wise enthalpic interactions between the two species are the same. A desired number of linear chains are collapsed to become nanoparticles. The collapse process is intramolecular in its origin and achieved by the enhancement of the attractive core of the discretized Lennard-Jones potential. Even when the nanoparticles are completely collapsed to dense, impermeable objects, they still have some degrees of freedom left in their internal structure. Hence, the translational motion of their centers of masses remains comparable in magnitude to that of the matrix chains. Degree of collapse of the filler particles can be manipulated by changing the magnitude of the enhancement in their attractive LJ potential. Therefore, it is also possible to create partially collapsed nanoparticles with moderate permeability against the matrix chains. Clustering of nanoparticles is normally not the case provided that they are strongly collapsed. Not similarly, weakly collapsed filler particles may show some spontaneous clustering behavior. However, this aggregation upon clustering is not due to energetic interactions, but is rather because of the reduction in the conformation entropy of the matrix chains when they fill the extra space provided by permeable filler particles. In this report, most efforts focus on the investigation the response of the mean square radius of gyration, 〈s2〉m, of the matrix chains to random arrays of the nanoscale filler particles. The changes in 〈s2〉m are targeted as a function of compactness, mobility, or composition of the nanoparticles. The relative size effects of matrix chains and filler particles are also of concern. In this simple model, a detailed description of surface - matrix interactions is missing. Nevertheless, the simulated response of 〈s2〉m to the insertion of the filler particles seems quite complicated and very much indeed system dependent. There exists a non-monotonic dependence on the extent of the collapse of the filler particles. The mobility and concentration of the filler particles, as well as the relative molecular masses of the two species, are determined to affect the resulting behavior. Distortion of the matrix chains is seen when the particles and the matrix chains are both represented by a relatively small number of beads. On the contrary, contraction of matrix chains may also be expected if the two species have sufficiently large molecular masses. In the former case, mobility of the filler particles is speculated to account for the unexpected behavior of the matrix chains, whereas the latter behavior is most probably favored by an entropic driving force appearing as a result of a huge gain in the conformation entropy when the matrix chains travel into to a confined geometry defined by the nanoparticles through nano channels in which the number of available configurations for the matrix chains is very limited.
Benzer Tezler
- Targeted conformational transition pathways of large proteins by integrating elastic network modeling with Monte Carlo Simulations
Kollektif ağ modellemesi ve Monte Carlo Simulasyonları ile buyuk proteinlerin hedefli konformasyonel geçişleri
YASEMİN YEŞİLTEPE
Yüksek Lisans
İngilizce
2017
BiyofizikBoğaziçi ÜniversitesiKimya Mühendisliği Ana Bilim Dalı
PROF. PEMRA DORUKER TURGUT
PROF. TÜRKAN HALİLOĞLU
- Investigation of conformational dynamics of an enzyme-inhibitor system by coarse-grained simulations
Bir enzim inhibitör sisteminin konformasyonal dinamiğinin düşük uzaylı simülasyonlarla incelenmesi
NEŞE KURT
Yüksek Lisans
İngilizce
1998
Kimya MühendisliğiBoğaziçi ÜniversitesiKimya Mühendisliği Ana Bilim Dalı
DOÇ. DR. TÜRKAN HALİLOĞLU
- Stochastic modeling and analysis of noise in neuronal circuits
Başlık çevirisi yok
DENİZ KILINÇ
Doktora
İngilizce
2019
Elektrik ve Elektronik MühendisliğiKoç ÜniversitesiElektrik-Elektronik Mühendisliği Ana Bilim Dalı
PROF. DR. ALPER DEMİR
- Exploring distinct conformers of B2-adrenergic receptor via coarse-grained molecular dynamics simulations
B2-adrenerjik reseptörün kaba taneli moleküler dinamik simülasyonu ile farklı konformasyonlarının araştırılması
SİBEL ÇAKAN
Yüksek Lisans
İngilizce
2012
BiyoteknolojiKadir Has ÜniversitesiHesaplamalı Biyoloji ve Biyoinformatik Ana Bilim Dalı
YRD. DOÇ. DR. DEMET AKTEN AKDOĞAN
- S700 MC çeliğinin robotik kaynak sistemleriyle uygun ısı girdilerinin hesaplanarak mekanik özellikler üzerine etkisinin incelenmesi ve otomasyona uyarlanması
Calculating the suitable heat input of S700 MC steel with robotic welding systems and investigation of its effect on mechanical properties and application to automation
GÖRSEV FULYA ÜNLÜTÜRK
Yüksek Lisans
Türkçe
2023
Metalurji MühendisliğiZonguldak Bülent Ecevit ÜniversitesiMetalurji ve Malzeme Mühendisliği Ana Bilim Dalı
DR. ÖĞR. ÜYESİ NAZIM KUNDURACI
PROF. DR. SÜLEYMAN CAN KURNAZ