PubMed · 4702859
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E Kamon. 1973. Laddermill and ergometry: a comparative summary.. https://doi.org/10.1177/001872087301500109
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The isothermal enthalpy changes with time of a dental composite were examined by microcalorimetry to isolate the effects of different filler concentrations and curing times on chemical aging of these composites. Urethane dimethacrylate (UDMA) monomer, zirconia-silica (ZS) powder, and 3-methacryloxypropyltrimethoxysilane (MAPM) were used as organic and inorganic matrices, and a coupling agent, respectively. The composite was mixed in different ratios and cured by visible light. The enthalpy changes with time for 0, 15, 45, 75% ZS-filled UDMA and 75% MAPM-silanated ZS-filled UDMA cured for 13, 30, 90, 150, and 300 s were measured at 37.0 degrees, 57.0 degrees, and 65.5 degrees C until equilibrium. Increased curing time and filler concentration caused the excess enthalpy changes (dH) and their rate of change (dH/dt) to increase with annealing time and apparent equilibrium was reached faster. In addition, dH showed nonlinear dependence with the increase in filler concentration by showing a maxima for samples containing 25 wt% filler. Further, filler silanation caused dH/dt to increase and required shorter times to reach apparent equilibrium. dH also reached a minimum when samples contained silanated filler, compared to composites containing unsilanated filler. It was concluded that the shorter curing time caused the occurrence of spontaneous densification, which facilitated continual resin curing; and longer curing time caused higher crosslinking of the organic phase. Moderate concentration of inorganic phase restricts the molecular motion of the surface layer of polymer onto filler particles, and the polymer is regarded as highly crosslinked, while a higher filler concentration forms aggregates that are covered by the polymer which causes a decrease in the molecular packing of the resin, and is reflected as low enthalpy values. Finally, silanation of the filler showed a highly endothermic reaction that is probably due to breaking and forming of bonds at the interface between the organic and the inorganic phases in the composites.
The reorganization energy (lambda) for electron transfer from the primary electron donor (P*) to the adjacent bacteriochlorophyll (B) in photosynthetic bacterial reaction centers is explored by molecular-dynamics simulations. Relatively long (40 ps) molecular-dynamics trajectories are used, rather than free energy perturbation techniques. When the surroundings of the reaction center are modeled as a membrane, lambda for P* B --> P+ B- is found to be approximately 1.6 kcal/mol. The results are not sensitive to the treatment of the protein's ionizable groups, but surrounding the reaction center with water gives higher values of lambda (approximately 6.5 kcal/mol). In light of the evidence that P+ B- lies slightly below P* in energy, the small lambda obtained with the membrane model is consistent with the speed and temperature independence of photochemical charge separation. The calculated reorganization energy is smaller than would be expected if the molecular dynamics trajectories had sampled the full conformational space of the system. Because the system does not relax completely on the time scale of electron transfer, the lambda obtained here probably is more pertinent than the larger value that would be obtained for a fully equilibrated system.
In this paper we present a detailed analysis of the base-stacking phenomenon in different solvents, using nanosecond molecular dynamics simulations. The investigation focuses on deoxyribo- and ribodinucleoside monophosphates in aqueous and organic solutions. Organic solvents with a low dielectric constant, such as chloroform, and solvents with intermediate dielectric constants, such as dimethyl sulfoxide and methanol, were analyzed. This was also done for water, which is highly polar and has a high dielectric constant. Structural parameters such as the sugar puckering and the base-versus-base orientations, as well as the energetics of the solute-solvent interactions, were examined in the different solvents. The obtained data demonstrate that base stacking is favored in the high dielectric aqueous solution, followed by methanol and dimethyl sulfoxide with intermediate dielectric constants, and chloroform, with a low dielectric constant.