Nose-Andersen

As for the MD method in this ensemble, we just present the Nose-Andersen algorithm [119-121]. The equations of motion in (4.11)-(4.14) are now generalized as follows ... 

In the foregoing treatments of pressure feedback, the simulation volume retains its cubic form, so changes consist of uniform contractions and expansions. The method is readily extended to the case of a simulation region in which the lengths and directions of the edges are allowed to vary independently. Parrinello and Rahman [31] and Nose and Klein [32] extended the Andersen method to the case of noncubic simulation cells and derived a new Lagrangian for the extended system. Though their equations of motion are... 

D. F. Proctor. The mucociliary system. In D. F. Proctor and I. Andersen (eds.), The Nose Upper Airway Physiology and the Atmospheric Environment, Elsevier Biomedical Press, Amsterdam, 1982, pp. 245-305. 

Andersen et a/.," with a saccharine-particle method, found a weak positive association between tracheobronchial clearance and nasal clearance. A strong positive correlation would have indicated that information about the tracheobronchial clearance rate can be derived by studying clearance rates in the nose, which is more accessible. The saccharine method was shown to be a useful clinical tool for evaluating the status of the nasal mucociliary function in human subjects exposed to ambient pollutants or to controlled concentrations of specific pollutant gases or aerosols. 

Proctor, D. F., 1. Andersen, and G. Lundqvist. Gearance of inhaled particles from the human nose. Arch. Intern. Med. 131 132-139, 1973. 

While Andersen s method for the constant-temperature calculation introduces energy fluctuations in the simulated system stochastically, Nose s method achieves the... 

On the basis of its review of human and experimental animal health-effects and related data, the subcommittee concludes that the Navy s proposed SEAL 1 of 3 ppm for sulfur dioxide is too conservative. The subcommittee recommends a SEAL 1 of 20 ppm. The subcommittee s recommendation is supported by several occupational studies that show tolerance to irritant effects from repeated exposures at 20 ppm (Ferris et al. 1967 Kehoe et al. 1932 Skalpe 1964). It is also supported by a study in which volunteers showed tolerance to a 6-h exposure at 25 ppm (Andersen et al. 1974) and minimal pulmonary flow resistance to a 10-min nose-only exposure at 15 or 29 ppm (Frank 1964). Effects on mucus flow and airflow resistance are to be expected at exposure concentrations of 20 ppm (Frank et al. 1964), however, they should not impair the submariners ability to escape. Healthy submariners should be able to tolerate irritative effects associated with exposures to less than 20 ppm for up to 10 d. 

In a series of papers,Nose showed that a Hamiltonian mechanics could be written down that would generate the distribution function for the NVT or canonical ensemble. The basic approach involves extending the phase space of the system, in a manner similar to that originally laid out by Andersen and by Parrinello and Rahman. Namely, in addition to the dN coordinates and dN momenta, where d is the number of spatial dimensions, an additional variable s, representing a heat bath, and its conjugate momentum are included. The Hamiltonian for the extended system is given by... 

The original work of Andersen and of Parrinello and Rahman on the generation of the NPT or isothermal-isobaric ensemble using an extended phase space predates Nose s work on the NVT ensemble, as noted above. Applying the extended system method to generate the NPT ensemble involves the inclusion of the volume into the phase space as a dynamical variable along... 

Think for a moment of children s fairy tales—the stories of the Brothers Grimm, of Hans Christian Andersen, of noses that grow long when lies are told, of children too innocent or naive not to follow a pied piper—and you have the driving force behind the hyperdrama. The fairy tale is a life lesson, a moral tale wherein the moral is the driving force for the telling of the story. A narrator or storyteller takes us through the cautionary tale. 

Proctor, D. F. 1982. The upper airway. In The nose Upper airway physiology and the atmospheric environment, edited by D. F. Proctor and I. B. Andersen. Amsterdam Elsevier Biomedical Press, pp. 23-43. 

If these equations are equipped with an appropriate thermostat, for example, a stochastic Andersen thermostat [53] or a deterministic Nose-Hoover thermostat [37], the resulting distribution in path space is consistent with exp( = ab[x( ]- Alternatively, a stochastic Lan-... 

Tikk, K, Haugen, J.-E., Andersen, H. J. and Aaslyng, M. D. (2008) Monitoring of warmed-over flavour in pork using the electronic nose - correlation to sensory attributes and secondary lipid oxidation products . Meat Science, 80,1254-63. 

The MD simulations can be perfomed in maity different ensembles, such as grand canonical (pVT), microcanonical (NVE), canonical (NVT) and isothermal-isobaric (NPT). The constant temperature and pressure can be controlled by adding an appropriate thermostat (e g., Berendsen, Nose, Nose-Hoover, and Nose-Poincare) and barostat (e.g., Andersen, Hoover, and Berendsen), respectively. Applying MD into polymer composites allows us to investigate into the effects of fillers on polymer stracture and dynamics in the vicinity of polymer-filler interfaee and also to probe the effects of polymer-filler interactions on the materials properties. 

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