PubMed · 12776094
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Ernesto Paparazzo. 2003. Surfaces--lost and found.. https://doi.org/10.1038/nmat905
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In the study of the conformational behavior of complex systems, such as proteins, several related statistical measures are commonly used to compare two different potential energy functions. Among them, the Pearson's correlation coefficient r has no units and allows only semiquantitative statements to be made. Those that do have units of energy and whose value may be compared to a physically relevant scale, such as the root-mean-square deviation (RMSD), the mean error of the energies (ER), the standard deviation of the error (SDER) or the mean absolute error (AER), overestimate the distance between potentials. Moreover, their precise statistical meaning is far from clear. In this article, a new measure of the distance between potential energy functions is defined that overcomes the aforementioned difficulties. In addition, its precise physical meaning is discussed, the important issue of its additivity is investigated, and some possible applications are proposed. Finally, two of these applications are illustrated with practical examples: the study of the van der Waals energy, as implemented in CHARMM, in the Trp-Cage protein (PDB code 1L2Y) and the comparison of different levels of the theory in the ab initio study of the Ramachandran map of the model peptide HCO-L-Ala-NH2.
This article reviews some of the recent advances made within the field of mineral physics. In order to link the observed seismic and density structures of the lower mantle with a particular mineral composition, knowledge of the thermodynamic properties of the candidate materials is required. Determining which compositional model best matches the observed data is difficult because of the wide variety of possible mineral structures and compositions. State-of-the-art experimental and analytical techniques have pushed forward our knowledge of mineral physics, yet certain properties, such as the elastic properties of lower mantle minerals at high pressures and temperatures, are difficult to determine experimentally and remain elusive. Fortunately, computational techniques are now sufficiently advanced to enable the prediction of these properties in a self-consistent manner, but more results are required.A fundamental question is whether or not the upper and lower mantles are mixing. Traditional models that involve chemically separate upper and lower mantles cannot yet be ruled out despite recent conflicting seismological evidence showing that subducting slabs penetrate deep into the lower mantle and that chemically distinct layers are, therefore, unlikely.Recent seismic tomography studies giving three-dimensional models of the seismic wave velocities in the Earth also base their interpretations on the thermodynamic properties of minerals. These studies reveal heterogeneous velocity and density anomalies in the lower mantle, which are difficult to reconcile with mineral physics data.
In this paper, the technical applicability and treatment performance of physico-chemical techniques (individual and/or combined) for landfill leachate are reviewed. A particular focus is given to coagulation-flocculation, chemical precipitation, ammonium stripping, membrane filtration and adsorption. The advantages and limitations of various techniques are evaluated. Their operating conditions such as pH, dose required, characteristics of leachate in terms of chemical oxygen demand (COD) and NH3-N concentration and treatment efficiency are compared. It is evident from the survey of 118 papers (1983-2005) that none of the individual physico-chemical techniques is universally applicable or highly effective for the removal of recalcitrant compounds from stabilized leachate. Among the treatments reviewed in this article, adsorption, membrane filtration and chemical precipitation are the most frequently applied and studied worldwide. Both activated carbon adsorption and nanofiltration are effective for over 95% COD removal with COD concentrations ranging from 5690 to 17,000 mg/L. About 98% removal of NH3-N with an initial concentration ranging from 3260 to 5618 mg/L has been achieved using struvite precipitation. A combination of physico-chemical and biological treatments has demonstrated its effectiveness for the treatment of stabilized leachate. Almost complete removal of COD and NH3-N has been accomplished by a combination of reverse osmosis (RO) and an upflow anaerobic sludge blanket (UASB) with an initial COD concentration of 35,000 mg/L and NH3-N concentration of 1600 mg/L and/or RO and activated sludge with an initial COD concentration of 6440 mg/L and NH3-N concentration of 1153 mg/L. It is important to note that the selection of the most suitable treatment method for landfill leachate depends on the characteristics of landfill leachate, technical applicability and constraints, effluent discharge alternatives, cost-effectiveness, regulatory requirements and environmental impact.