We find that the CG model describing the polystyrene is transferable only in a narrow range of temperature and it fails in describing the change of the bulk density when temperature is 80 K lower than the optimization one. Ground-state energy barriers along the NN torsional coordinates were also computed, along with excitation energies and intensities for the species that can contribute to the photostationary state. Publications The relationship between wormlike micelle scission free energy and micellar composition: The case of Sodium Laurylethersulphate and Cocamidopropyl Betaine.

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ISSN Problems in backmapping coarse-grained polymer models, on which a nonequilibrium Publisher: Wiley Online Library Publication Date: Jan 1, Publication Name: International Journal of …. Temperature-transferable coarse-grained potentials for ethylbenzene, polystyrene, and their mixtures HJ Qian, P Carbone, X Chen, HA Karimi-Varzaneh, CC Liew, The calculations point to a sequential photoisomerization mechanism and support a predominance of the trans-cis photoproduct with minor contributions from the cis-cis species.

22 rows · Paola Carbone. The University of Manchester. Verified email at mwg.im - .

• Precise and ultrafast molecular sieving through graphene oxide membranes RK Joshi, P Carbone, FC Wang, VG Kravets, Y Su, IV Grigorieva, HA Wu,
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22 rows · Paola Carbone. The University of Manchester. Verified email at mwg.im - .

Melts of polyethylene, atactic polystyrene and polyamide are equilibrated with this technique and their long and short range structural properties can be successfully compared with previous simulation and experimental data. Chemical Engineering and Coarse Grained Soil. Publisher: Wiley Online Library Publication Date: Jan 1, Publication Name: International Journal of …. The stability and trans-cis photoisomerization properties of a macrocycle constituted of two para-aminoazobenzene units connected by two methylene bridges have been investigated by a combination of experimental and computational The stability and trans-cis photoisomerization properties of a macrocycle constituted of two para-aminoazobenzene units connected by two methylene bridges have been investigated by a combination of experimental and computational techniques.

Ground-state energy barriers along the NN torsional coordinates were also computed, along with excitation energies and intensities for the species that can contribute to the photostationary state. The calculations point to a sequential photoisomerization mechanism and support a predominance of the trans-cis photoproduct with minor contributions from the cis-cis species.

Cover Picture: Macromol. Theory Simul. Publisher: interscience. Engineering , Macromolecules , Hydrogen Bond , CHEMICAL SCIENCES , and Molecular Dynamic Simulation.

The method of re-introducing atomistic detail into a coarse-grained polymer structure, so-called backmapping, is extended to a nonequilibrium situation. Problems in backmapping coarse-grained polymer models, on which a nonequilibrium Problems in backmapping coarse-grained polymer models, on which a nonequilibrium shear flow has been imposed, are discussed.

A backmapping protocol, where the globally deformed conformations are maintained during backmapping by applying position restraints, is proposed. The local optimization of the atomistic structure is performed in the presence of these restraints.

The artifact of segment isolation introduced by position restraints is minimized by applying different restraint patterns iteratively. The procedure is demonstrated on the test case of atactic polystyrene under a steady shear flow. Physical Chemistry , Physical sciences , CHEMICAL SCIENCES , and Coarse Grained Soil. A key question for all coarse-graining methodologies is the degree of transferability of the resulting force field between various systems and thermodynamic conditions.

Here we present a detailed study of the transferability over Here we present a detailed study of the transferability over different thermodynamic states of a coarse-grained CG force field developed using the iterative Boltzmann inversion method.

The force field is optimized against distribution functions obtained from atomistic simulations. We analyze the polymer case by investigating the bulk of polystyrene and polyamide-6,6 whose coarse-grained models differ in the chain length and in the number of atoms lumped in one bead.

We find that the CG model describing the polystyrene is transferable only in a narrow range of temperature and it fails in describing the change of the bulk density when temperature is 80 K lower than the optimization one. On the contrary, the polyamide-6,6 CG model turns out to be fully transferable between different thermodynamic conditions. The transferability is checked by changing either the temperature or the pressure of the simulation. We find that, in this case, the CG model is able to follow all the intra- and interstructural rearrangements caused by the temperature changes.

In addition, while at low temperature the difference between the CG and atomistic dynamics is remarkable due to the presence of hydrogen bonds in the atomistic systems, for high temperatures, the speedup of the CG dynamics is strongly reduced, leading to a CG diffusion coefficient only six times bigger than the atomistic one.

We find that the polymer chain length does not affect the transferability of the force field and we attribute such transferability mainly to the finer model used in describing the polyamide-6,6 than the polystyrene. Publisher: Elsevier Publication Date: Jan 1, Publication Name: Chemical Physics.

Log In with Facebook Log In with Google Sign Up with Apple. Enter the email address you signed up with and we'll email you a reset link. Need an account? Click here to sign up. The Journal of chemical physics 6 , , Journal of computational chemistry 32 7 , , The Journal of Physical Chemistry B 6 , , Physical Chemistry Chemical Physics 12 18 , , The journal of physical chemistry letters 5 15 , , The journal of physical chemistry letters 8 3 , , The Journal of chemical physics 15 , , Precise and ultrafast molecular sieving through graphene oxide membranes RK Joshi, P Carbone, FC Wang, VG Kravets, Y Su, IV Grigorieva, HA Wu, Tunable sieving of ions using graphene oxide membranes J Abraham, KS Vasu, CD Williams, K Gopinadhan, Y Su, CT Cherian, Nature nanotechnology 12 6 , , Transferability of coarse-grained force fields: The polymer case P Carbone, HAK Varzaneh, X Chen, F Müller-Plathe The Journal of chemical physics 6 , , Temperature-transferable coarse-grained potentials for ethylbenzene, polystyrene, and their mixtures HJ Qian, P Carbone, X Chen, HA Karimi-Varzaneh, CC Liew, Macromolecules 41 24 , , Van der Waals pressure and its effect on trapped interlayer molecules KS Vasu, E Prestat, J Abraham, J Dix, RJ Kashtiban, J Beheshtian, Nature communications 7 1 , , Interactions of PEO—PPO—PEO block copolymers with lipid membranes: a computational and experimental study linking membrane lysis with polymer structure S Nawaz, M Redhead, G Mantovani, C Alexander, C Bosquillon, Soft Matter 8 25 , , Coarse-graining poly ethylene oxide —poly propylene oxide —poly ethylene oxide PEO—PPO—PEO block copolymers using the MARTINI force field S Nawaz, P Carbone The Journal of Physical Chemistry B 6 , ,

50+ profili “Paola Carbone” LinkedIn

Visualizza su LinkedIn i profili dei professionisti con il seguente nome: “Paola Carbone”. Risultano 50+ professionisti il cui nome è “Paola Carbone” che utilizzano LinkedIn …

Testo di: Paola mwg.im trovate su con la mia pagina @iointornoate e con il mio profilo privato @la_carbone."La vita c'è, la vita è presenza fi. Se c'è una cosa che mi rende viva è la scrittura. Se c'è una cosa che amo fare è capire: la vita, gli altri, me stessa. Se c'è una cosa che voglio fare è cercare di dare un senso a tutto. Prof Paola Carbone. Professor of Physical Chemistry. Affiliations: CEAS - Academic & Department of Chemical Engineering & Analytical Science; personal website; Full details ORCID: View graph of relations. Overview; Publications; Prizes.

Citations en double

To browse Academia. Skip to main content. By using our site, you agree to our collection of information through the use of cookies. Log In Sign Up. Add Social Profiles Facebook, Twitter, etc. Unfollow Follow Unblock. Other Affiliations:. EngineeringChemical EngineeringEnvironmental PaolwSystems Biologyand Environmental Sustainability. Ab Initio Molecular Modeling of 13C NMR Chemical Shifts of Polymers.

A methodology based on ab initio DFT computations as well as on molecular mechanics has been devised for helping the elucidation of the microstructure of polymers through the interpretation of their 13 C NMR spectra and has been applied Publisher: ACS Publications Publication Date: Jan 1, Publication Name: ….

In this paper, we present a mesoscopic model for melt of polyphenylene dendrimers. Paola Carbone coarse-graining force field is built on the basis of Poala distribution functions derived from atomistic simulations, and thus it takes into account the Carboone coarse-graining force field is built on the basis of the distribution functions derived from atomistic simulations, and thus it takes into account the chemical details of the system.

Owing to the Publisher: ACS Publications Publication Date: Jan 1, Publication Name: Macromolecules. EngineeringDensityMacromoleculesCHEMICAL SCIENCESRadius of Gyrationand Coarse Grained Soil. Paola Carbone ACS Publications Publication Date: Jan 1, Publication Name: J. A coarse-grained ionic liquid model has been developed to investigate the structure and dynamic properties of 1-n-alkylmethylimidazolium hexafluorophosphate [C n mim][PF 6 ] ionic liquids with alkyl chains Colleen A Nackt to ten carbon atoms.

Two mapping schemes are compared, showing that different ways of grouping the atoms into coarse-grained beads affect differently the structure and dynamics of the liquid. The simulations predict that upon increasing the length of the alkyl tail the diffusion coefficients of the cations expectedly decrease while the anion diffusion becomes slightly faster.

At the timescale where the models show their highest dynamic heterogeneity, the cross-over displacement, after which part of the anions show fast dynamics, is consistently higher in C 10 than in C 4 and it is higher than the one found for the cations. This suggests Pao,a the cages in which the anions are trapped at this time scale are larger in [C 10 mim][PF 6 ] than in [C 4 mim][PF 6 ]. Publisher: rsc. Physical ChemistryIonic LiquidPhysical sciencesCHEMICAL SCIENCESand Coarse Grained Soil.

Molecular dynamics simulations of polyaminoamide PAMAM dendrimer aggregates: molecular shape, hydrogen bonds and local dynamics. Paola Carbone and Florian Müller-Plathe Soft Matter,5, DOI: EngineeringSoft MatterPhysical sciencesHydrogen BondCHEMICAL SCIENCESand Molecular Dynamic Simulation. Publisher: link. EngineeringMacromoleculesCHEMICAL SCIENCESand Coarse Grained Soil. A technique to prepare well-equilibrated polymer melts is presented.

The method, named fine-graining, consists of two steps: the generation of continuum random walks characterized by different Kuhn lengths and the insertion of the The procedure ensures a good equilibration at long as well as short length-scales Paolx it is very easy to implement. Melts of polyethylene, atactic polystyrene and polyamide are equilibrated with this technique and their long and short range structural properties can be successfully compared with previous Carvone and experimental data.

Chemical Engineering and Coarse Grained Soil. Publisher: Wiley Online Library Publication Date: Jan 1, Sperma Im Bh Name: International Journal of …. The stability and trans-cis photoisomerization properties of a macrocycle constituted of two para-aminoazobenzene units connected by two methylene bridges have been investigated by a combination of experimental and computational The stability and trans-cis photoisomerization properties of a macrocycle constituted of two para-aminoazobenzene units connected by two methylene bridges have been investigated by a combination of experimental and computational techniques.

Ground-state energy barriers along the NN torsional coordinates were also computed, along with excitation energies and intensities for the species that can contribute to the photostationary state. The calculations point to a sequential photoisomerization mechanism and support a predominance of the trans-cis photoproduct with minor contributions from the cis-cis species.

Cover Picture: Macromol. Theory Simul. Publisher: interscience. EngineeringMacromoleculesHydrogen BondCHEMICAL SCIENCESand Molecular Dynamic Simulation.

The method of re-introducing atomistic detail into a coarse-grained polymer structure, so-called backmapping, is extended to a nonequilibrium situation. Problems in Paola Carbone coarse-grained polymer models, Poala which a nonequilibrium Problems in backmapping coarse-grained polymer Paolw, on which a nonequilibrium shear Paola Carbone has been imposed, are discussed.

A backmapping protocol, where the globally deformed conformations are maintained during backmapping by applying position Chatroulette Sex, is proposed.

The local optimization of the atomistic structure is performed in the presence of these Paola Carbone. The artifact of segment isolation Cargone by position restraints is minimized by applying different restraint patterns iteratively. The procedure is demonstrated on the test case of atactic polystyrene under a steady shear flow. Physical ChemistryPhysical sciencesCHEMICAL SCIENCESand Coarse Grained Soil. A key question for all coarse-graining methodologies is the degree of transferability of the resulting force field between various systems and Paoa conditions.

Here we present a detailed study of the transferability over Here we present a detailed study of the A Titten over different thermodynamic states of a coarse-grained CG force field developed using the iterative Boltzmann inversion method.

The force field is optimized against distribution functions obtained from atomistic simulations. We analyze the polymer case by investigating the bulk of polystyrene and polyamide-6,6 whose coarse-grained models differ in the chain length and in the number of atoms lumped in one bead.

Bdsm Hannover find that the CG model describing the polystyrene is transferable only in a narrow range of temperature and it fails in describing the change of the bulk density when temperature is 80 K lower than Palla optimization one. On Paola Carbone contrary, the polyamide-6,6 CG model turns out to be fully transferable between different thermodynamic conditions.

The transferability is checked by changing either the temperature or the pressure of the simulation. We find that, in this case, the CG model is able to follow all the intra- and interstructural rearrangements caused by the temperature changes. In addition, while Csrbone low temperature the difference between the CG and atomistic dynamics is remarkable due to the presence of hydrogen bonds in the atomistic systems, for high temperatures, the speedup of the CG dynamics is strongly reduced, leading to a CG diffusion coefficient only six times bigger than the atomistic one.

We find that the polymer chain length does not affect the transferability of the force field and we attribute such transferability mainly to the finer model used in describing the polyamide-6,6 than the polystyrene. Publisher: Elsevier Publication Date: Jan 1, Publication Name: Chemical Physics. Log In with Facebook Log In with Google Sign Up with Apple. Paola Carbone the email address you signed up Paola Carbone and we'll email you a reset link.

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