Molecular mechanics and dynamic simulations at atomistic scale were used to investigate the mechanical behavior of the graphene based chitosan (CS) composite with different reinforcing agent content. The improvement of the Young’s moduli depends on dispersion mode and interface interaction between the graphene sheets and the polymer matrix. The elastic moduli of the composite increased with inc...

A new phenomenon, anomalous increase of static friction in the vicinity of atomic defects, is studied by means of molecular simulations. It is found that an apex of a single asperity contact becomes “trapped” in the vicinity of a defect provided the normal force acting between the apex and surface is above some critical value. Examples of an atomic vacancy and a step are analyzed. The anomaly i...

A generic method of modelling catalysis using fundamental experimental bond based data is described. This model is a form of electrostatically driven catalysis which has some considerable literature. It is proposed that it can be used in conjunction with molecular modelling visualization tools. Chemical concepts are applied without direct calculation of any electronic structure. Related to the ...

2. Research Activities Developing a Molecular Theory and Software for Predicting Reactions and Properties of Molecules 2.1. Original molecular science theory to explore new materials and drugs An atomicand molecular-level understanding of drug actions and the mechanisms of a variety of chemical reactions will provide insight for developing new drugs and materials. Although a number of diverse e...

Insufficient emphasis is put in science teaching on the fact that models are simulations of reality based on a certain theory and that molecules are not miniatures of the models that represent them. We investigated how chemistry teachers and high school students who enrolled in a special program perceive the nature and functions of models by using a model perception questionnaire. In the resear...

The simulated classical dynamics of a small molecule exhibiting self-organizing behavior via a fast transition between two states is analyzed by calculation of the statistical complexity of the system. It is shown that the complexity of molecular descriptors such as atom coordinates and dihedral angles have different values before and after the transition. This provides a new tool to identify m...

We investigate possible causes of molecular rectification in electrode−molecule− electrode junctions. By using a simple model and simulated conductance histograms, we show that a molecular bias drop is responsible for rectification; conversely, asymmetric molecule−electrode couplings do not directly result in rectification. Instead, the degree of coupling (a)symmetry can be observed in the line...

The force field used was MMF94s, without any solvent treatment. A constant dielectric of 1.0 was employed for the electrostatic treatment, whereas the charges were assigned by the force field (Fig. 1). Moreover, an extended non-bonded cut-off was set, for taking into account the best maximum distances over which hydrogen bonding, Van der Waals and electrostatic contributions to the molecular po...

Genetic adaptation—heritable changes that alter an organism’s performance—may facilitate invasion at several scales, but is seldom considered in predicting and managing marine invasions. However, a growing body of research—largely based on emerging genetic approaches—suggests that adaptation is possible and potentially widespread in the marine realm. Here, I review evidence for adaptation in ma...

Protein crystallography enables us to elucidate the three—dimensional structures of small and large proteins with great accuracy, if suitable crystals can be prepared. Such three-dimensional structures fon a corner stone in a number of modern high-chem applications, such as design of new catalysts, vaccines, industrial enzymes, agro—chemicals and drugs. The way in which protein crystallography,...