Computer simulations also

The main conclusion which can be drawn from the results presented above is that dimerization of particles in a Lennard-Jones fluid leads to a stronger depletion of the proflles close to the wall, compared to a nonassociating fluid. On the basis of the calculations performed so far, it is difficult to conclude whether the second-order theory provides a correct description of the drying transition. An unequivocal solution of this problem would require massive calculations, including computer simulations. Also, it would be necessary to obtain an accurate equation of state for the bulk fluid. These problems are the subject of our studies at present. 

Computer simulations also point to the regulatory potential of these non-productive complexes. See Deadend Complexes Inhibition Nonproductive Complexes Product Inhibition Substrate Inhibition Isotope Trapping Isotope Exchange at Equilibrium Enzyme Regulation... 

Computer simulations (also known as in silico modeling)... 

Though the etqxment v is close to the experimmital value, the prediction of this theory for other quantities turns out to be inadequate for example, the expression for Ae free energy (eqn (2.98)) is not consistent with the distribution function of the end-to-end vector obtained by computer simulation. Also it suffras from an unreasonable behaviour of the entropy. -----... 

As in other topics discussed above, molecular dynamics computer simulations also here elucidate the phenomena that take place. In Figure 20 we show the first ever computer simulation of scratch testing (76). 

For molecular liquids, Mishima et al. [24] found an amorphous-amorphous transition in water. The transition has recendy been studied in details [12]. Computer simulations also suggest the existence of LLT(s) in water [5,11,12,17,18]. Based on these findings, the connection of amorphous-amorphous transition and LLT in water was suggested and actively studied [11,12]. However, the LLT is hidden by crystallization in water, even if it exists. This makes an experimental study on the LLT extremely difficult especially for bulk water. It was also pointed out that the role of mechanical stress involved in amorphous-amorphous transition may complicate the connection [25]. 

Lattice computer simulation also verified the scaling relationship. Figure 4.20 shows the scaling plot for four different chain lengths of self-avoiding walks on the cubic lattice. The data plotted as a function of reduced concentration 4>/4> are on a single master plot given by... 

Computer simulations also constitute an important basis for the development of the molecular theory of fluids. They could be regarded as quasiexpeiimental procedures to obtain datasets that connect the fluid s microscopic parameters (related mainly to the structure of the system and the molecular interactions) to its macroscopic properties (such as equation of state, dynamic coefficients, etc.). In particular, some of the first historical simulations were performed using two-dimensional fluids to test adaptations of commonly used computer simulation methods [14,22] Monte Carlo (MC) and molecular dynamics (MD). In fact, the first reliable simulation results were obtained by Metropolis et al. [315], who applied the MC method to the study of hard-sphere and hard-disk fluids. 

Once the competitive isotherms for solutes are known, the theories of chromatography now allow the rapid optimisation of production rate and, through computer simulations, also allow the rapid prediction of preparative chromatograms under any desired conditions. These facilitate the full optimisation of a production scale method. 

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