Related papers: Computational Design Rules for Helical Aromatic Fo…
Despite the advantages of using biodegradable metals in implant design, their uncontrolled degradation and release remain a challenge in practical applications. A validated computational model of the degradation process can facilitate the…
The conformational and dynamical properties of active polymers in solution are determined by the nature of the activity, and the behavior of polymers with self-propelled, active Brownian particle-type monomers differs qualitatively from…
The conformational complexity of linear polymers far exceeds that of point-like atoms and molecules. Polymers can bend, twist, even become knotted. Thus they may also display a much richer phase structure than point particles. But it is not…
The pi-stacking between aromatic oligomers has been extensively studied for many years, although the notion of exploiting this phenomenon as the driving force for molecular actuation has only recently emerged. In this work we examine with…
Polyphenols are natural molecules of crucial importance in many applications, of which tannic acid (TA) is one of the most abundant and established. Most high-value applications require precise control of TA interactions with the system of…
We introduce a simple geometric model for a double-stranded and double-helical polymer. We study the statistical mechanics of such polymers using both analytical techniques and simulation. Our model has a single energy-scale which…
We perform numerical simulations of isolated, partially active polymers, driven out-of-equilibrium by a fraction of their monomers. We show that, if the active beads are all gathered in a contiguous block, the position of the section along…
We present a systematic approach for calculating higher-order derivatives of smooth functions on a uniform grid using Pad\'e approximants. We illustrate our findings by deriving higher-order approximations using traditional second-order…
The issue of the stability of Pickering emulsions is tackled at a mesoscopic level using dissipative particle dynamics simulations within the Adiabatic Biased Molecular Dynamics framework. We consider the early stage of the coalescence…
We study the stability of particles in slip-stacking configuration, used to nearly double proton beam intensity at Fermilab. We introduce universal area factors to calculate the available phase space area for any set of beam parameters…
The pi-stacking of oxidized thiophene oligomers is investigated using ab-initio quantum chemistry methods. Dimers of singly-charged oligothiophenes are found to be unstable in the gas phase, but can be stabilized as bound dications in the…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
The reactivity of amorphous aluminosilicates in alkaline environments is important to many applications, including blended Portland cements and alkali-activated materials (AAMs). Here, two physics-based compositional parameters are derived…
An effective characterization of chaotic conservative Hamiltonian systems in terms of the curvature associated with a Riemannian metric tensor derived from the structure of the Hamiltonian has been extended to a wide class of potential…
Dynamical stability is a prerequisite for control and functioning of desired nano-machines. We utilize the Caldeira-Leggett master equation to investigate dynamical stability of molecular cogwheels modeled as a rigid, propeller-shaped…
Colloidal gels constitute an important class of materials found in many contexts and with a wide range of applications. Yet as matter far from equilibrium, gels exhibit a variety of time-dependent behaviours, which can be perplexing, such…
The folding of a polypeptide is an example of the cooperative effects of the amino-acid residues. Of recent interest is how a secondary structure, such as a helix, spontaneously forms during the collapse of a peptide from an initial…
Monte Carlo simulations of coarse-grained polymers provide a useful tool to deepen the understanding of conformational and statistical properties of polymers both in physical as well as in biological systems. In this study we sample compact…
Experimental analysis of the mechanics of a deformable object, and particularly its stability, requires repetitive testing and, depending on the complexity of the object's shape, a testing setup that can manipulate many degrees of freedom…
The local approach to construct master equation for a composite open system with a weak internal coupling is simple and seems reasonable. However, it is thermodynamic consistent only when the subsystems are resonantly coupled. Efforts are…