Related papers: Polymer as a function of monomer: Analytical quant…
In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic;…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
We use lattice-Boltzmann molecular dynamics (LBMD) simulations to study the compression of a confined polymer immersed in a fluid and pushed by a large spherical colloid with a diameter comparable to the channel width. We examined the…
Inspired by recent experiments on chromosomal dynamics, we introduce an exactly solvable model for the interaction between a flexible polymer and a set of motor-like enzymes. The enzymes can bind and unbind to specific sites of the polymer…
Theoretically, the presence of a metallic nanoparticle enhances the intermolecular energy transfer. We calculate this enhancement factor with a modal approach pertaining analytical results in the case of a nanosphere. We calculate the…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
Ion-conducting glasses and polymer systems show several characteristic peculiarities in their composition-dependent diffusion properties and in their dynamic response. First we give a brief review of the current understanding of the ion…
Molecular dynamics simulation methods are used to study the folding of polymer chains into packed cubic states. The polymer model, based on a chain of linked sites moving in the continuum, includes both excluded volume and torsional…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We study the energy structure and the coherent transfer of an extra electron or hole along aperiodic polymers made of $N$ monomers, with fixed boundaries, using B-DNA as our prototype system. We use a Tight-Binding wire model, where a site…
A relationship between the measurable monomer-monomer structure factor, and the centre-of-mass (CM) structure factor of dilute or semi-dilute polymer solutions is derived from Ornstein-Zernike relations within the ``polymer reference…
We consider a general model of a heterogeneous polymer chain fluctuating in the proximity of an interface between two selective solvents. The heterogeneous character of the model comes from the fact that the monomer units interact with the…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
The density of states (DOS) is a spectral property of materials, which provides fundamental insights on various characteristics of materials. In this paper, we propose a model to predict the DOS by reflecting the nature of DOS: DOS…
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…
We study the dynamics and conformation of polymers composed by active monomers. By means of Brownian dynamics simulations we show that when the direction of the self-propulsion of each monomer is aligned with the backbone, the polymer…
It is shown that the local density of states (LDOS), measured in an Scanning Tunneling Microscopy (STM) experiment, at a single tip position contains oscillations as a function of Energy, due to quasiparticle interference, which is related…
A functional theory based on single-particle occupation numbers is developed for pairing. This functional, that generalizes the BCS approach, directly incorporates corrections due to particle number conservation. The functional is…
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…