Related papers: 3-Aminopropanol: polymolecular structures that det…
We demonstrate, using examples from $2$ and $3$-dimensions, a systematic method of finding all possible periodic arrangements of a given molecule or molecules such that the arrangements have the symmetry of a given space group. The…
Molecular dynamics simulations have been employed to study the formation of a physical (thermoreversible) gel by amphiphilic A-B-A triblock copolymers in aqueous solution. In order to mimic the structure of hydrogel-forming polypeptides…
A deceptively simple descriptor, viz. the number of carbon / non-hydrogenic atoms present in a molecule, is proposed for the development of useful quantitative-structure-property-relationship (QSPR) models. It is tested in models pertaining…
In this paper parent substances with molecules which can be divided into a skeleton and six univalent substituents, and that have the properties mentioned in the title, are considered. Two instances are the molecules of benzene and…
A three-configuration mixing calculation is performed in the context of the interacting boson model with the aim to describe recently observed collective bands built on low-lying $0^+$ states in neutron-deficient lead isotopes. The…
The underlying structure of low-lying collective bands of atomic nuclei is discussed from a novel perspective on the interplay between single-particle and collective degrees of freedom, by utilizing state-of-the-art configuration…
The normal modes for three to seven particle two-dimensional (2D) dust clusters in a complex plasma are investigated using an N-body simulation. The ion wakefield downstream of each particle is shown to induce coupling between horizontal…
Machine learning potentials (MLPs) are becoming powerful tools for performing accurate atomistic simulations and crystal structure optimizations. An approach to developing MLPs employs a systematic set of polynomial invariants including…
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…
Macroscopic properties of suspensions, such as those composed of globular particles (e.g., colloidal or macromolecular), can be tuned by controlling the equilibrium aggregation of the particles. We examine how aggregation -- and, hence,…
We present a model for the joint self-assembly of amphiphilic polymers and small amphiphilic molecules (surfactants) in a dilute aqueous solution. The polymer is assumed to consist of a hydrophilic backbone and a large number of hydrophobic…
Axions and axion-like particles emerge in many models for physics beyond the Standard Model. Thus, they have gained increasing research interest in both experimental and theoretical physics apart from their original proposition as a…
Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide and triiodide. Molecular Dynamics simulations for these molecular liquids were performed with a dual purpose: (1) to establish…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
The speculated presence of monomolecular lamellae of antagonistic salts in oil-water mixtures has left several open questions besides their hypothetical existence, including their microscopic structure and stabilization mechanism. Here, we…
When polyelectrolyte-neutral block copolymers are mixed in aqueous solutions with oppositely charged species, stable complexes are found to form spontaneously. The mechanism is based on electrostatics, and on the compensation between the…
Droplet atomization through aerobreakup is omnipresent in various natural and industrial processes. Atomization of Newtonian droplets is a well-studied area; however, non-Newtonian droplets have received less attention despite their…
Two-particle azimuthal correlations reveal broadened and softened away-side correlations. Several different physics mechanisms are possible: large angle gluon radiation, deflected jets, and conical flow or Cerenkov radiation. Three-particle…
Atom probe tomography (APT) provides the three-dimensional composition of materials at near-atomic length scales, achieving detection limits in the range of tens of atomic parts-per-million regardless of element type. APT requires the…
The transport of active particles may occur in complex environments, in which it emerges from the interplay between the mobility of the active components and the quenched disorder of the environment. Here we explore structural and dynamical…