Related papers: On the Helix-coil Transition in Alanine-based Poly…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
Cholesterol (CHOL) is one of the most important components of plasma membranes of higher cells and one of the main factors for the formation of (nano)domains. In this work, molecular dynamics simulations of mixtures of CHOL with DPPC…
Exchanging hydrophobic alkyl-based side chains to hydrophilic glycol-based side chains is a widely adopted method for improving mixed-transport device performance, despite the impact on solid state packing and polymer-electrolyte…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
In this paper we present a first-principles study of the high-pressure superconducting phase diagram of calcium alanates (Ca-Al-H), based on ab-initio crystal structure prediction and anisotropic Migdal-Eliashberg Theory. Calcium alanates…
A two-components isospin lattice gas model has been employed to study the liquid-gas phase transition for asymmetric nuclear matter. An additional degree of freedom, namely, the asymmetry parameter alpha has been considered carefully for…
In this work we have performed for the first time a systematic analysis of the dissociation and fission pathways of neutral, singly and doubly charged alanine dipeptide ions with the aim to identify the fission mechanism and the most…
Elliptic flow of the hot, dense system which has been created in nucleus-nucleus collisions develops as a response to the initial azimuthal asymmetry of the reaction region. Here it is suggested that the magnitude of this response shows a…
The thermodynamic behavior of collapse transition in a fully flexible coarse-grained model of energy polydisperse polymer (EPP), a statistical model of random heteropolymer, is investigated in an implicit solvent by means of molecular…
A lattice-gas model is suggested for describing the ordering phenomena in alkali-metal fullerides of face-centered-cubic structure assuming the electric charge of alkali ions residing in either octahedral or tetrahedral interstitial sites…
Stabilizing high-valent redox couples and exotic electronic states necessitate an understanding of the stabilization mechanism. In oxides, whether they are being considered for energy storage or computing, highly oxidized oxide-anion…
This review article takes stock of the progress made in understanding the phase transition in hot nuclei and highlights the coherence of observed signatures
A photonic Floquet topological insulator has previously been experimentally realized in an array of evanescently-coupled helical waveguides. In the topological regime probed by that experiment, the chirality of the single topological edge…
We have developed a new extended replica exchange method to study thermodynamics of a system in the presence of external force. Our idea is based on the exchange between different force replicas to accelerate the equilibrium process. We…
Numerical heat and mass transfer analysis of a configuration where a cool liquid hydrocarbon is suddenly introduced to a hotter gas at supercritical pressure shows that a well-defined phase equilibrium can be established before substantial…
Globular proteins as well as recently synthesized colloids engineered with differently charged surface regions have in common a reduced bonding valence and a complex interaction pattern dominated by like-charge attraction and…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
Elliptic flow signals the presence of multiple interactions between the constituents of the created matter in heavy-ion collisions. This includes possible contributions from the different phases, including the hadronic phase. In these…
Experiments and numerical simulations were carried out in order to contribute to a better understanding and prediction of high-pressure injection into a gaseous environment. Specifically, the focus was put on the phase separation processes…
In this talk we will review the different signals of liquid gas phase transition in nuclei. From the theoretical side we will first discuss the foundations of the concept of equilibrium, phase transition and critical behaviors in infinite…