Surface adsorption of co-polymers
Kopolimerlerin yüzey adsorpsiyonunu
- Tez No: 764981
- Danışmanlar: YRD. DOÇ. DR. AYKUT ERBAŞ
- Tez Türü: Yüksek Lisans
- Konular: Polimer Bilim ve Teknolojisi, Polymer Science and Technology
- Anahtar Kelimeler: Kopolimerler, Moleküler dinamik benzetimi, Polimerler, Yüzeysel soğurma, Copolymers, Molecular dynamic simulation, Polymers, Surface adsorption
- Yıl: 2022
- Dil: İngilizce
- Üniversite: İhsan Doğramacı Bilkent Üniversitesi
- Enstitü: Mühendislik ve Fen Bilimleri Enstitüsü
- Ana Bilim Dalı: Malzeme Bilimi ve Nanoteknoloji Ana Bilim Dalı (disiplinlerarası)
- Bilim Dalı: Belirtilmemiş.
- Sayfa Sayısı: Belirtilmemiş.
Özet
Yet some of the simulations show the adsorption of co-polymers on the surface, we cannot declare that our goal of imitating adsorption process is perfectly achieved. The structural aspects of initial configurations, the dynamical features of the system components based on the defined interactions, as well as the lengths of simulation time fulfill our goals to do the project. However, the huge number of particles in our system and the compression of them in initial configurations may limit particle movements. Therefore, it may cause a restriction on the process to be carried out completely. The strength of interactions defined inside the systems play a significant role in simulations. The more the strength of attractions are, the more beads gather near the surface. In this way, the accumulation of di-block co-polymers does not occur near the surface when the strength of attractions (between surface beads and red beads) is 3KT. Moreover, the configurations with strength of attractions 5KT, 10KT, and 15KT lead to the red part of co-polymers placed on the surface, where the number of red beads gathering near the surface increase, respectively. The population of the co-polymers can have effects on the concentration profile of the beads through the process. In the study, we tried two distinct number of co-polymer chains (256 and 144). In both systems, the extracted patterns for curves obey exponential and gaussian functions; however, the symmetry of the curves has differences. Since all the other factors remain the same for the systems, we can conclude that such processes (Surface-adsorption of co-polymers) can be a collective behavior of the system, meaning assemblies of beads lead to dynamical behaviors which is not observed in individuals'. We think that the quantitative parameters (e.g., loop formation, and co-polymer brush) measured through the study can shed light on more aspects of polymer dynamics and contribute to novel ideas of research projects in polymer science. Moreover, we predict the formation of bead aggregations suspended among other beads above the surface to be a potential subject for investigating the topology of polymers near surfaces or at the interfaces. Focusing on these unexpected structures appeared in the simulation box and quantifying their shapes, size, and dynamics can lead to new aspects of this study. The possibility of knot formation in our systems is still under question. The method we utilized did not be appreciable for our systems. The dense population of moving beads does not allow to understand if the successive cross sections of beads are attributed to a single chain or not. Then, we could not say by sure that the cross sections contribute to knot creations. An important point here is that our systems do not necessarily possess all the features of the entangled polymer structures where knots can be created. The condition for a polymeric system to be entangled is the existence of very long chains and a big number of monomer blocks along the chain. We think that one can alter different aspects of our system (e.g., topology of chains, and geometry of the surface) and add new features (e.g., charged co-polymers, and mobile surface) to the system in order to use it for simulating other phenomena. It would also be the case to eliminate the challenges we faced during the study by making modifications in the current system. Co-polymers are being widely known in biological phenomena and material applications. Consequently, we anticipate this study being practical for further studies with biological or biotechnological perspectives.
Özet (Çeviri)
Since the Polymer Age was born, researchers have manifested a great interest in investigating polymeric world. Such an enthusiasm arises from polymers' astonishing properties and the sign of their footprint in various places and natural phenomena. Studying the structure of these long molecules of repeating identical units makes a better insight of their mechanisms. Besides, discovering the fact that how polymers enroll in numerous natural events create a huge opportunity for scientists to mimic their mechanisms in synthetic (human-made) processes or to improve their functions. So far, multitude of models and approaches have been utilized to investigate polymers. Here, we employ molecular dynamics simulations, where we model surface adsorption of co-polymers. The motivation behind this study is to examine if different physical and chemical criteria including initial conditions, chemical structures, and reference frames can have impact on co-polymers' adsorption. Our simulations qualitatively indicate that different co-polymers get adsorbed on the surface. Furthermore, using the data extracted from simulations, we analyze modification of monomers' concentrations while co-polymers get adsorbed on the surface. We, also, quantify changes of brush height, and creation of loops on the surface. Then, by replacing di-block co-polymers (the first type of co-polymers for our model) with tri-block, random, and alternating co-polymers, also homopolymers, we analyze parameters and reach to distinct patterns for each type of linear co-polymers. In another attempt, we modify strength of interactions to investigate possible impacts of solvent on adsorption process. For the last step, we try to alter the arrangement of co-polymers on the surface, and this time, measure the same parameters and compare results with the previous configuration. We think this study to cascade into more aspects of surface-adsorption of co-polymers, and, in an extensive view, to have implications in the creation of insight into biological phenomena, and/or the biotechnological research and applications.
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TUĞBA BUĞDAYCI
Yüksek Lisans
İngilizce
2021
Kimyaİstanbul Teknik ÜniversitesiKimya Ana Bilim Dalı
PROF. DR. BAHİRE FİLİZ ŞENKAL
