Kinetics and Mechanism of the Persulphate Oxidation of 2-Propanol and 2-Butanol

Levitt, L. S.; Levitt, Barbara W.

doi:10.1139/v63-033

Cited by 9 publications

(7 citation statements)

References 9 publications

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“…[13][14][15][16] A number of algorithms are available to solve the PB equation numerically, including finite-difference, [17][18][19] finiteelement, [20][21][22][23] and boundary-element methods. [24][25][26][27] The main motivation behind the development of these models is to reduce the computational cost. 28,15 With water molecules integrated out, implicit solvents present far fewer degrees of freedom in computer simulations than the explicit solvents, thus bringing down the associated computational cost.…”

Section: Introductionmentioning

confidence: 99%

An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions

Lin

Baumketner

Deng

et al. 2009

The Journal of Chemical Physics

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In this paper, a new solvation model is proposed for simulations of biomolecules in aqueous solutions that combines the strengths of explicit and implicit solvent representations. Solute molecules are placed in a spherical cavity filled with explicit water, thus providing microscopic detail where it is most needed. Solvent outside of the cavity is modeled as a dielectric continuum whose effect on the solute is treated through the reaction field corrections. With this explicit/implicit model, the electrostatic potential represents a solute molecule in an infinite bath of solvent, thus avoiding unphysical interactions between periodic images of the solute commonly used in the lattice-sum explicit solvent simulations. For improved computational efficiency, our model employs an accurate and efficient multiple-image charge method to compute reaction fields together with the fast multipole method for the direct Coulomb interactions. To minimize the surface effects, periodic boundary conditions are employed for nonelectrostatic interactions. The proposed model is applied to study liquid water. The effect of model parameters, which include the size of the cavity, the number of image charges used to compute reaction field, and the thickness of the buffer layer, is investigated in comparison with the particle-mesh Ewald simulations as a reference. An optimal set of parameters is obtained that allows for a faithful representation of many structural, dielectric, and dynamic properties of the simulated water, while maintaining manageable computational cost. With controlled and adjustable accuracy of the multiple-image charge representation of the reaction field, it is concluded that the employed model achieves convergence with only one image charge in the case of pure water. Future applications to pKa calculations, conformational sampling of solvated biomolecules and electrolyte solutions are briefly discussed.

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Section: Introductionmentioning

confidence: 99%

An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions

Lin

Baumketner

Deng

et al. 2009

The Journal of Chemical Physics

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“…Albeit it may be possible to estimate such effect for a single charge and to evaluate the change in interaction energy for multiply charged systems (e.g., see ref. ) for our models, this appears to be computationally expensive . For the sake of disentangling possibly superposing effects, one may also wish to avoid such complication in the first attempt of investigating the impact of confinement of a freely moving chain, and hence to consider the impenetrable part of our confining geometries to have a dielectric constant similar to the water one.…”

Section: Methods and Modelsmentioning

confidence: 99%

Modulation of ionization and structural properties of weak polyelectrolytes due to 1D, 2D, and 3D confinement

Mella

Izzo

2017

J Polym Sci B Polym Phys

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What is the impact of reducing the space available to molecules onto their properties is a fundamental question for capillary systems, molecular biology and transport, protein and material sciences. Possibly influenced by space restriction, ionization degree has rarely been studied for confined polyelectrolytes; Monte Carlo titrations and coarse-grained models are thus used to investigate structural and ionization changes induced on a single polyelectrolyte chain by confinement into slit (1D), cylindrical (2D), or spherical (3D) cavities. Four polyelectrolyte models differing in chain stiffness and the possible formation of charged hydrogen bonds (c-H-bonds) are studied. Low pH effective ionization constants (pK(a)) of confined chains are lower than for the free species if c-H-bonds can be formed. This is especially evident for 3D-confined stiff chains, a finding rationalized by the impact of global compression onto chain conformations. If no c-H-bonds are allowed, chain ionization is largely unaffected by 1D or 2D confinement, while it is depressed by 3D. Chain confinement Helmholtz energy (Delta A(conf)) was computed as a function of both pH and confining width (W) to gauge the impact of ionization-induced stiffening onto Delta A(conf) versus W behavior, the partition coefficient K(pH; W) governing absorption, and the average number of c-H-bond formed

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“…Nor can the EU even claim a common language-historically an important factor in the development of European national identities. 56 Though the lack of a common language does guarantee a thriving sellers market for translation services, it also places a considerable barrier in the path of the development of a national identity for the EU. All of these "lacks" would seem to leave the EU far from Winston Churchill's ideal of a Europe where, "men of every country will think of being a …”

Section: Containing Nationalism-the Question Of Identitymentioning

confidence: 99%

“…While Gorbachev didn't share this view, he was keenly aware that many Russians had no affinity for Latvians, Khazaks, or Moldovans and that, absent some sense of national identity, his chance to hold the Soviet Union together was significantly constrained. 56 Gubbins and Holt, 1-4. 57 The potential responses were: (NATIONALITY) only, (NATIONALITY) and European, European and (NATIONALITY), or European Only.…”

Section: Not a Rebuke But A Reaffirmationmentioning

confidence: 99%

“…Nowhere is the gulf between the US and EU security policies more apparent than Chacho,[49][50][51][52][53][54][55][56][57][58][59][60][61][62][63][64]. One of Chacho's most revealing facts is that, while the EU claimed it could field a force of over 100,000 personnel, member-states have only pledged 65,000, indicating yet another gap between the EU's pretensions and the EU's reality.…”

Section: Israel and Palestinementioning

confidence: 99%

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The Revenge of Europe: NATO and the Transatlantic Relationship in the Era of the European Union

Cotts¹

2004

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Kinetics and Mechanism of the Persulphate Oxidation of 2-Propanol and 2-Butanol

Abstract: not available

Cited by 9 publications

References 9 publications

An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions

An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions

Modulation of ionization and structural properties of weak polyelectrolytes due to 1D, 2D, and 3D confinement

The Revenge of Europe: NATO and the Transatlantic Relationship in the Era of the European Union

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