About 10,000 years ago, humans began to domesticate plants and animals. Now, it is time for us to domesticate molecules. In today’s polymer materials science, many scientists have synthesized a large number of synthetic polymers, which have been widely used in people’s lives. In a sense, natural polymers, like natural rubber, cellulose, etc., are of less importance than ever before. It is well ...

A method is presented for determining the dynamic contact angle at the three-phase contact between a solid, a liquid, and a vapor under an applied force, using molecular simulation. The method is demonstrated using a Lennard-Jones fluid in contact with a cylindrical shell of the fcc Lennard-Jones solid. Advancing and receding contact angles and the contact angle hysteresis are reported for the ...

Quaternions are an important tool to describe the orientation of a molecule. This paper considers the use of quaternions in matching two conformations of a molecule, in interpolating rotations, in performing statistics on orientational data, in the random sampling of rotations, and in establishing grids in orientation space. These examples show that many of the rotational problems that arise in...

Macromolecule Dynamics: from a Coarse Grain Approach to Continuum Modeling

Understanding the microscopic dispersion and aggregation of nanoparticles at nanoscale media has become an important challenge during the last decades. Nanoscale modeling techniques are the important tools to tackle many of the complex problems faced by engineers and scientists. Making progress in the investigations at nanoscale whether experimentally or computationally has helped understand th...

The Ni(II) and Zn(II) complexes with phenylpyridylformamidine (PhPyF) ligand, [Ni(PhPyF)Cl2] and [Zn(PhPyF)Cl2], have been prepared and investigated using different chemical techniques such as elemental analysis, molar conductance, FT-IR, UV-vis spectra and magnetic moment. The obtained chemical analysis data showed the formation of 1:1 (metal: ligand) ratio. The square planar and tetrahedral g...