Thermodynamics controls structure, function, stability, and morphology of polymer blends. However, obtaining the precise information about their mixing thermodynamics is a challenging task, especially when dealing with complex macromolecules. This partially because delicate balance between local concentration/composition fluctuations monomer level (multibody) interactions. In this context, Kirk...

In northeastern Austria, marshlands have been turned into the most productive arable land of the country. As a result, most headwater streams show structurally degraded channels, lacking riparian buff er zones, which are heavily loaded with nutrients from the surrounding crop fi elds. Th e present study examines whether longitudinally restricted riparian forest buff ers can enhance the in-strea...

Deep eutectic solvents (DESs) have emerged as a cheaper and greener alternative to conventional organic solvents. Choline chloride (ChCl) mixed with urea at molar ratio of 1:2 is one the most common DESs for wide range applications such electrochemistry, material science, biochemistry. In this study, molecular dynamics simulations are performed study effect content on thermodynamic transport pr...

We present two methods for barrierless equilibrium sampling of molecular systems based on the recently proposed Kirkwood method (J. Chem. Phys. 2009, 130, 134102). Kirkwood sampling employs low-order correlations among internal coordinates of a molecule for random (or non-Markovian) sampling of the high dimensional conformational space. This is a geometrical sampling method independent of the p...

Droplets and bubbles are thought to be two sides of the same coin; this work determines how true is at molecular scale. Stable cylindrical nanodroplets nanobubbles obtained in Molecular Dynamics (MD) simulations with three-phase contact lines pinned by alternate hydrophobic hydrophilic patterns. The surface tension Tolman length for both types curved interfaces Kirkwood–Buff method, based on di...

Solvent plays a significant role in determining the electrostatic potential energy of proteins, most notably through its favorable interactions with charged residues and its screening of electrostatic interactions. These energetic contributions are frequently ignored in computational protein design and protein modeling methodologies because they are difficult to evaluate rapidly and accurately....

• Aqueous solution of diethylene glycol diethyl ether (DEGDEE) near lower critical temperature (LCST) was studied. Scattering data shows segregation DEGDEE and water in a nanometer length scale without short-range ordering. Fluctuation compared with thermodynamic calculation using the nonrandom two-liquid (NRTL) equation. Disadvantages NRTL model LCST can be attributed to its mean-field charact...

Nuclear explosion produce immediate and delayed destructive effects, so identifying parameters has become inevitable for detecting nuclear tests conducted anywhere in the world. The energy evolved in a nuclear explosion is enormous, which is the characteristic and hence a vital parameter for a nuclear explosion detection. The proposed technique is to compute energy evolved out of an atmospheric...