Related papers: Periodic polymers with increasing repetition unit:…
Using the transfer matrix method we examine the parametric behavior of the transmittance of TE and TM electromagnetic plane waves propagating in frequency range which are far from the absorption bands of a periodic multilayered system. We…
We present numerical studies of the transport dynamics of a charged soliton in conjugated polymers under the influence of an external time-dependent electric field. All relevant electron-phonon and electron-electron interactions are nearly…
This study investigates the electrochemical behavior and decomposition pathways of four monomers, namely PMC, PMC-OH, PeMC-OH, and DEO-EA, which are potential candidates for polymer electrolytes in solid-state batteries. Density functional…
The transport of polymers with folded configurations across membrane pores is investigated theoretically by analyzing simple discrete stochastic models. The translocation dynamics is viewed as a sequence of two events: motion of the folded…
Quantum transport for DNA conduction has widely studied with interest in application as a candidate in making nanowires as well as interest in the scientific mechanism. In this paper, we review recent works with concerning the electronic…
In this paper we obtain the central limit theorems, moderate deviations and the laws of the iterated logarithm for the energy \[H_n=\sum_{1\le j<k\le n}\omega_j\omega_k1_{\{S_j=S_k\}}\] of the polymer $\{S_1,...,S_n\}$ equipped with random…
We perform an exact enumeration study of polymers formed from a (quenched) random sequence of charged monomers $\pm q_0$. Such polymers, known as polyampholytes, are compact when completely neutral and expanded when highly charged. Our…
We construct a new statistical physical model of polymer translocation through a pore in a membrane treated as the diffusion process across a free energy barrier. We determine the translocation time in terms of chain flexibility yielding an…
The densities of states are evaluated for very short chain molecules made up of overlapping monomers, using a model which has previously been shown to produce helical structure. The results of numerical calculations are presented for…
We study the electronic properties of DNA by way of a tight-binding model applied to four particular DNA sequences. The charge transfer properties are presented in terms of localisation lengths, crudely speaking the length over which…
We study the behavior of charge carriers in graphene in inhomogeneous perpendicular magnetic fields. We consider two types of one-dimensional magnetic profiles, uniform in one direction: a sequence of N magnetic barriers, and a sequence of…
The density of states contains all informations on energetic quantities of a statistical system, such as the mean energy, free energy, entropy, and specific heat. As a specific application, we consider in this work a simple lattice model…
The interplay between inter- and intra-chain charge transport in bulk polythiophene in the hopping regime has been clarified by studying the conductivity as a function of frequency (up to 3 THz), temperature and doping level. We present a…
Mono- and poly-disperse melts of oligomers (average length 10 monomers) of trans-1,4-polyisoprene are simulated in full atomistic detail. The force-field is developed by means of a mixture of ab initio quantum-chemistry and an automatic…
We discuss multiscale simulations of long biopolymer translocation through wide nanopores that can accommodate multiple polymer strands. The simulations provide clear evidence of folding quantization, namely, the translocation proceeds…
Thermo-mechanical properties of polymer networks depend on functionality of the monomer precursors -- an association that is frequently exploited in materials science. We use molecular simulations to generate spatial networks from…
Hybrid materials are crucial in photovoltaics where the overall efficiency of the heterostructure is closely related to the level of charge transfer at the interface. Here, using various metal / poly(3-hexylthiophene)(P3HT) heterostructure…
This paper studies the features of a homopolymer translocating through a flexible pore. The channel is modeled as a monolayer tube composed by monomers with two elastic parameters: spring-like two body interaction and bending three body…
The electronic structure of a multichromophoric molecular complex containing two of each borondipyrromethane dye, Zn-tetraphenyl-porphyrin, bisphenyl anthracene and a fullerene are studied using density functional theory. The snowflake…
The electron transport through a monoatomic metallic wire connected to leads is investigated using the tight-binding Hamiltonian and Green's function technique. Analytical formulas for the transmittance are derived and M-atom oscillations…