Shell-type nanostructures have recently attracted a lot of attention due to their several applications. The surface stress effect plays an important role in the mechanical behavior of such structures because of their large surface-to-volume ratio. In this paper, an analytical approach is presented for analyzing the geometrically nonlinear free vibrations of cylindrical nanoshells. In order ...

This paper addresses the issue of thermodynamically consistent derivations of field equations governing nonisothermal processes with diffuse interfaces and their implications for interface conditions in the associated sharp interface theories. We operate within the framework of extended irreversible thermodynamics, allowing gradient terms to be present not only in the free energy and entropy de...

Mean first passage time analysis reveals rate-limiting steps, parallel pathways and dead ends in a simple model of protein folding Abstract. – We have analyzed dynamics on the complex free energy landscape of protein folding in the FOLD-X model, by calculating for each state of the system the mean first passage time to the folded state. The resulting kinetic map of the folding process shows tha...

Quantitative information of solvation and transfer free energies is often needed for the understanding of many physicochemical processes, e.g the molecular recognition phenomena, the transport and diffusion processes through biological membranes and the tertiary structure of proteins. Recently, the molecular free energy surface density concept (MolFESD) has been introduced [1,2]. This model is ...

The wetting state of a simple liquid on a solid substrate, as summarized by Young’s equation, is dictated by the interfacial energies of the different phases that coexist in the system. For simple fluids, rotational symmetry gives rise to symmetric droplets around the axis perpendicular to the substrate. This is not the case for nanostructured fluids, such as block copolymers, where the inheren...

We introduce a novel concept, the minimal molecular surface (MMS), as a new paradigm for the theoretical modeling of biomolecule-solvent interfaces. When a less polar macromolecule is immersed in a polar environment, the surface free energy minimization occurs naturally to stabilizes the system, and leads to an MMS separating the macromolecule from the solvent. For a given set of atomic constra...

The dynamics and thermodynamics of a model potential-energy surface are analyzed with regard to supercooling and glass formation. Relaxation is assumed to be mediated by pathways that connect groups of local minima. The dynamics between these groups is treated via transition state theory using appropriate densities of states consistent with the thermodynamics of the model, with a general expres...

The influence of the free surface on martensitic transformation was examined by comparing the highest temperature at which martensite forms (MS), as measured using dilatometry, with surface–observations using confocal laser scanning microscopy. It is found that the proximity of the surface during confocal microscopy permits martensitic transformation to occur at a higher temperature, with a red...

The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...