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Meteorological forcing at the air-water interface is the main determinant of the heat balance of most lakes (Edinger et al., 1968; Sweers, 1976). Year-to-year changes in the weather therefore have a major effect on the thermal characteristics of lakes. However, lakes that differ with respect to their morphometry respond differently to these changes (Gorham, 1964), with deeper lakes integrating the effects of meteorological forcing over longer periods of time. Other important factors that can influence the thermal characteristics of lakes include hydraulic residence time, optical properties and landscape setting (e.g. Salonen et al., 1984; Fee et al., 1996; Livingstone et al., 1999). These factors modify the thermal responses of the lake to meteorological forcing (cf. Magnuson et al., 2004; Blenckner, 2005) and regulate the patterns of spatial coherence (Chapter 17) observed in the different regions (Livingstone, 1993; George et al., 2000; Livingstone and Dokulil, 2001; Jarvinen et al., 2002; Blenckner et al., 2004)

Molecular dynamics (MD) computer simulations are used routinely to compute atomistic trajectories of complex systems. Systems are simulated in various ensembles, depending on the experimental conditions one aims to mimic. While constant energy, temperature, volume, and pressure are rather straightforward to model, pH, which is an equally important parameter in experiments, is more difficult to account for in simulations. Although a constant pH algorithm based on the $\lambda$-dynamics approach by Brooks and co-workers was implemented in a fork of the GROMACS molecular dynamics program, uptake has been rather limited, presumably due to the poor scaling of that code with respect to the number of titratable sites. To overcome this limitation, we implemented an alternative scheme for interpolating the Hamiltonians of the protonation states that makes the constant pH molecular dynamics simulations almost as fast as a normal MD simulation with GROMACS. In addition, we implemented a simpler scheme, called multisite representation, for modeling side chains with multiple titratable sites, such as imidazole rings. This scheme, which is based on constraining the sum of the $\lambda$-coordinates, not only reduces the complexity associated with parameterizing the intra-molecular interactions between the sites, but is also easily extendable to other molecules with multiple titratable sites. With the combination of a more efficient interpolation scheme and multisite representation of titratable groups, we anticipate a rapid uptake of constant pH molecular dynamics simulations within the GROMACS user community.

In this paper, we consider both energy efficiency and security issues in a wireless power transfer (WPT) enabled relay system. In the considered system, the multiple-antenna decode-and-forward relay node (RN) has both information decoding and wireless power recycling capabilities, and thus can be empowered by WPT and assist the transmission from the multiple-antenna base station (BS) to the mobile terminals (MTs). In addition, we consider that there is an eavesdropper between the BS and the RNs, which tries to overhear the information sent to the MTs. We formulate a joint optimization problem with the objective to optimize energy efficiency of the presented system by considering WPT time allocation, power allocation, and secrecy data rate. In particular, we propose to select RNs based on different assigned priorities so that the physical layer security of information transmission can be guaranteed. Moreover, we take into consideration of the cases that the RNs adopt the half- and full-duplex protocols, and study the corresponding system performance analytically. The proposed schemes are evaluated by extensive simulations and it is demonstrated that the proposed resource allocation schemes can obtain energy efficiency maximization, and have superior performance over other schemes.

AbstractThis article reports on the inclusive production cross section of several quarkonium states, $$\textrm{J}/\psi $$ J / ψ , $$\psi \mathrm{(2S)}$$ ψ ( 2 S ) , $$\Upsilon \mathrm (1S)$$ Υ ( 1 S ) , $$\Upsilon \mathrm{(2S)}$$ Υ ( 2 S ) , and $$\Upsilon \mathrm{(3S)}$$ Υ ( 3 S ) , measured with the ALICE detector at the LHC, in pp collisions at $$\sqrt{s} = 5.02$$ s = 5.02  TeV. The analysis is performed in the dimuon decay channel at forward rapidity ($$2.5< y < 4$$ 2.5 < y < 4 ). The integrated cross sections and transverse-momentum ($$p_{\textrm{T}}$$ p T ) and rapidity ($$y$$ y ) differential cross sections for $$\textrm{J}/\psi $$ J / ψ , $$\psi \mathrm{(2S)}$$ ψ ( 2 S ) , $$\Upsilon \mathrm (1S)$$ Υ ( 1 S ) , and the $$\psi \mathrm{(2S)}$$ ψ ( 2 S ) -to-$$\textrm{J}/\psi $$ J / ψ cross section ratios are presented. The integrated cross sections, assuming unpolarized quarkonia, are: $$\sigma _{\textrm{J}/\psi }$$ σ J / ψ  ($$p_{\textrm{T}} <20$$ p T < 20  GeV/c) = 5.88 ± 0.03 ± 0.34$$ ~\mu $$ μ b, $$\sigma _{\psi \mathrm{(2S)}}$$ σ ψ ( 2 S )  ($$p_{\textrm{T}} <12$$ p T < 12  GeV/c) = 0.87 ± 0.06 ± 0.10$$~\mu $$ μ b, $$\sigma _{\Upsilon \mathrm (1S)}$$ σ Υ ( 1 S )  ($$p_{\textrm{T}} <15$$ p T < 15  GeV/c) = 45.5 ± 3.9 ± 3.5 nb, $$\sigma _{\Upsilon \mathrm{(2S)}}$$ σ Υ ( 2 S )  ($$p_{\textrm{T}} <15$$ p T < 15  GeV/c) = 22.4 ± 3.2 ± 2.7 nb, and $$\sigma _{\Upsilon \mathrm{(3S)}}$$ σ Υ ( 3 S )  ($$p_{\textrm{T}} <15$$ p T < 15  GeV/c) = 4.9 ± 2.2 ± 1.0 nb, where the first (second) uncertainty is the statistical (systematic) one. For the first time, the cross sections of the three $$\Upsilon $$ Υ states, as well as the $$\psi \mathrm{(2S)}$$ ψ ( 2 S ) one as a function of $$p_{\textrm{T}}$$ p T and $$y$$ y , are measured at $$\sqrt{s} = 5.02$$ s = 5.02  TeV at forward rapidity. These measurements also significantly extend the $$\textrm{J}/\psi $$ J / ψ $$p_{\textrm{T}}$$ p T reach and supersede previously published results. A comparison with ALICE measurements in pp collisions at $$\sqrt{s} = 2.76$$ s = 2.76 , 7, 8, and 13 TeV is presented and the energy dependence of quarkonium production cross sections is discussed. Finally, the results are compared with the predictions from several production models.

Plasmon-induced hot-carrier transfer from a metal nanostructure to an acceptor is known to occur via two key mechanisms: (i) indirect transfer, where the hot carriers are produced in the metal nanostructure and subsequently transferred to the acceptor, and (ii) direct transfer, where the plasmons decay by directly exciting carriers from the metal to the acceptor. Unfortunately, an atomic-level understanding of the direct-transfer process, especially with regard to its quantification, remains elusive even though it is estimated to be more efficient compared to the indirect-transfer process. This is due to experimental challenges in separating direct from indirect transfer as both processes occur simultaneously at femtosecond time scales. Here, we employ time-dependent density-functional theory simulations to isolate and study the direct-transfer process at a model metal-acceptor (Ag147-Cd33Se33) interface. Our simulations show that, for a 10 fs Gaussian laser pulse tuned to the plasmon frequency, the plasmon formed in the Ag147-Cd33Se33 system decays within 10 fs and induces the direct transfer with a probability of about 40%. We decompose the direct-transfer process further and demonstrate that the direct injection of both electrons and holes into the acceptor, termed direct hot-electron transfer (DHET) and direct hot-hole transfer (DHHT), takes place with similar probabilities of about 20% each. Finally, effective strategies to control and tune the probabilities of DHET and DHHT processes are proposed. We envision our work to provide guidelines toward the design of metal-acceptor interfaces that enable more efficient plasmonic hot-carrier devices.