Entropy driven key-lock assembly

The effective interaction between a sphere with an open cavity (lock) and a spherical macroparticle (key), both immersed in a hard sphere fluid, is studied by means of Monte Carlo simulations. As a result, a 2d map of the key-lock effective interaction potential is constructed, which leads to the proposal of a self-assembling mechanism: there exists trajectories through which the key-lock pair could assemble avoiding trespassing potential barriers. Hence, solely the entropic contribution can induce their self-assembling even in the absence of attractive forces. This study points out the solvent contribution within the underlying mechanisms of substrate-protein assembly/disassembly processes, which are important steps of the enzyme catalysis and protein mediated transport

Overcharging: The Crucial Role of Excluded Volume

In this Letter we investigate the mechanism for overcharging of a single spherical colloid in the presence of aqueous salts within the framework of the primitive model by molecular dynamics (MD) simulations as well as integral-equation theory. We find that the occurrence and strength of overcharging strongly depends on the salt-ion size, and the available volume in the fluid. To understand the role of the excluded volume of the microions, we first consider an uncharged system. For a fixed bulk concentration we find that upon increasing the fluid particle size one strongly increases the local concentration nearby the colloidal surface and that the particles become laterally ordered. For a charged system the first surface layer is built up predominantly by strongly correlated counterions. We argue that this a key mechanism to produce overcharging with a low electrostatic coupling, and as a more practical consequence, to account for charge inversion with monovalent aqueous salt ions.Comment: 7 pages, 3 figs (4 EPS files). To appear in Europhysics Letter

Second-best tax policy in a growing economy with externalities

This paper investigates the exploitation of environmental resources in a growing economy within a second-best scal policy framework. Agents derive utility from two types of consumption goods one which relies on an environmental input and one which does not as well as from leisure and from environmental amenity values. Property rights for the environmental resource are potentially incomplete. We connect second best policy to essential components of utility by considering the elasticity of substitution among each of the four utility arguments. The results illustrate potentially important relationships between environmental amentity values and leisure. When amenity values are complementary with leisure, for instance when environmental amenities are used for recreation, taxes on extractive goods generally increase over time. On the other hand, optimal taxes on extractive goods generally decrease over time when leisure and environmental amenity values are substitutes. Unders some parameterizations, complex dynamics leading to nonmonotonic time paths for the state variables can emerge.elasticity of substitution, second-best policy, growth and the environment

The electrical double layer for a fully asymmetric electrolyte around a spherical colloid: an integral equation study

The hypernetted chain/mean spherical approximation (HNC/MSA) integral equation is obtained and solved numerically for a totally asymmetric primitive model electrolyte around a spherical macroparticle. The ensuing radial distribution functions show a very good agreement when compared to our Monte Carlo and molecular dynamics simulations for spherical geometry and with respect to previous anisotropic reference HNC calculations in the planar limit. We report an analysis of the potential vs charge relationship, radial distribution functions, mean electrostatic potential and cumulative reduced charge for representative cases of 1:1 and 2:2 salts with a size asymmetry ratio of 2. Our results are collated with those of the Modified Gouy-Chapman (MGC) and unequal radius Modified Gouy-Chapman (URMGC) theories and with those of HNC/MSA in the restricted primitive model (RPM) to assess the importance of size asymmetry effects. One of the most striking characteristics found is that,\textit{contrary to the general belief}, away from the point of zero charge the properties of an asymmetric electrical double layer (EDL) are not those corresponding to a symmetric electrolyte with the size and charge of the counterion, i.e. \textit{counterions do not always dominate}. This behavior suggests the existence of a new phenomenology in the EDL that genuinely belongs to a more realistic size-asymmetric model where steric correlations are taken into account consistently. Such novel features can not be described by traditional mean field theories like MGC, URMGC or even by enhanced formalisms, like HNC/MSA, if they are based on the RPM.Comment: 29 pages, 13 figure

Ion pairing in model electrolytes: A study via three particle correlation functions

A novel integral equations approach is applied for studying ion pairing in the restricted primitive model (RPM) electrolyte, i. e., the three point extension (TPE) to the Ornstein-Zernike integral equations. In the TPE approach, the three-particle correlation functions $g^{[3]}({\bf r}_{1},{\bf r}_{2},{\bf r}_{3})$ are obtained. The TPE results are compared to molecular dynamics (MD) simulations and other theories. Good agreement between TPE and MD is observed for a wide range of parameters, particularly where standard integral equations theories fail, i. e., low salt concentration and high ionic valence. Our results support the formation of ion pairs and aligned ion complexes.Comment: 43 pages (including 18 EPS figs) - RevTeX 4 - J. Chem. Phys. (in press

Second-best tax policy in a growing economy with externalities

This paper investigates the exploitation of environmental resources in a growing economy within a second-best scal policy framework. Agents derive utility from two types of consumption goods one which relies on an environmental input and one which does not as well as from leisure and from environmental amenity values. Property rights for the environmental resource are potentially incomplete. We connect second best policy to essential components of utility by considering the elasticity of substitution among each of the four utility arguments. The results illustrate potentially important relationships between environmental amentity values and leisure. When amenity values are complementary with leisure, for instance when environmental amenities are used for recreation, taxes on extractive goods generally increase over time. On the other hand, optimal taxes on extractive goods generally decrease over time when leisure and environmental amenity values are substitutes. Unders some parameterizations, complex dynamics leading to nonmonotonic time paths for the state variables can emerge.Some of this research was supported by the Spanish Ministry of Education and Science, grant number SEJ2006-12793/ECON. 2006-2009, who we thank. Cassou would also like to acknowledge the support and hospitality of Universidad del País Vasco

Laser-driven plasma waves in capillary tubes

The excitation of plasma waves over a length of up to 8 centimeters is, for the first time, demon- strated using laser guiding of intense laser pulses through hydrogen filled glass capillary tubes. The plasma waves are diagnosed by spectral analysis of the transmitted laser radiation. The dependence of the spectral redshift, measured as a function of filling pressure, capillary tube length and incident laser energy, is in excellent agreement with simulation results. The longitudinal accelerating field inferred from the simulations is in the range 1 -10 GV/m

High intensity X/ γ photon beams for nuclear physics and photonics

In this manuscript we review the challenges of Compton back-scattering sources in advancing photon beam performances in the1−20MeVenergy range, underlining the design criteria bringing tomaximum spectral luminosity and briefly describing the main achieve-ments in conceiving and developing new devices (multi-bunch RF cav-ities and Laser recirculators) for the case of ELI-NP Gamma BeamSystem (ELI-NP-GBS)

DNA condensation and redissolution: Interaction between overcharged DNA molecules

The effective DNA-DNA interaction force is calculated by computer simulations with explicit tetravalent counterions and monovalent salt. For overcharged DNA molecules, the interaction force shows a double-minimum structure. The positions and depths of these minima are regulated by the counterion density in the bulk. Using two-dimensional lattice sum and free energy perturbation theories, the coexisting phases for DNA bundles are calculated. A DNA-condensation and redissolution transition and a stable mesocrystal with an intermediate lattice constant for high counterion concentration are obtained.Comment: 26 pages, 10 figure