1. I n t r o d u c t i o n The s t u d y of molecu la r confo rmat ions is as fasc ina t ing a sub jec t as i t is u t t e r ly complex . A l t h o u g h the bas ic bu i ld ing blocks of molecules , the a toms , r e m a i n virt ua l l y unchanged in different c o m p o u n d s the versa t i l i ty of the ways t ha t they can be combined and reconfigure the o b t a i n e d a t o m chains resul ...

the interaction between the solute and the solsent molecules play a crucial role in understanding the various molecular processes involved in chemistry and biochemistry, so in this work the potential energy of active site of azurin have been calculated in solvent by the monte carlo simulation. in this paper we present quantitative results of monte carlo calculations of potential energies of ...

Cylotrimethylenetrinitramine (RDX), with the chemical formula C3H6N6O6,is an energetic organic molecule used widely in military and industrial commodities ofexplosives. By stimulating RDX through exerting temperature or mechanical conditionssuch as impact or friction, decomposition reaction occurs at a very high rate. Moleculardynamics techniques and LAMMPS code with Rea...

black tea sample was dried by a vibro-fluidized bed dryer to find its aerodynamic behavior and thermal performance during drying. the drying experiments were conducted at three different inlet air temperatures of 100, 115 and 130°c and fluidization condition at five vibration intensity levels of 0 (no vibration), 0.063, 0.189, 0.395 and 1.184. the results showed that bed channeling and defluidi...

An empirical potential energy surface has been developed for the Ne·OH/D complexes from the experimentally observed vibrational and rotational energy levels with ab initio calculations being used for initial esti-

A short-ranged pairwise Morse potential is used to model colloidal clusters with planar morphologies. Potential and free energy global minima as well as rearrangement paths, obtained by basin-hopping global optimisation and discrete path sampling, are characterised. The potential and free energy landscapes are visualised using disconnectivity graphs. The short-ranged potential is found to favou...