Graphitic Carbon–Water Nonbonded Interaction Parameters

2013 ◽  
Vol 117 (29) ◽  
pp. 8802-8813 ◽  
Author(s):  
Yanbin Wu ◽  
N. R. Aluru
Keyword(s):  
Graphitic Carbon ◽  
Interaction Parameters ◽  
Nonbonded Interaction

Parameterization of Divalent Cations for Coarse-Grained Simulations

2020 ◽  
Author(s):  
Florencia Klein ◽  
Daniela Cáceres-Rojas ◽  
Monica Carrasco ◽  
Juan Carlos Tapia ◽  
Julio Caballero ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Divalent Cations ◽  
Computational Cost ◽  
Data Bank ◽  
Coarse Grained ◽  
Interaction Parameters ◽  
Dynamics Simulations ◽  
Dynamical Description

<p>Although molecular dynamics simulations allow for the study of interactions among virtually all biomolecular entities, metal ions still pose significant challenges to achieve an accurate structural and dynamical description of many biological assemblies. This is particularly the case for coarse-grained (CG) models. Although the reduced computational cost of CG methods often makes them the technique of choice for the study of large biomolecular systems, the parameterization of metal ions is still very crude or simply not available for the vast majority of CG- force fields. Here, we show that incorporating statistical data retrieved from the Protein Data Bank (PDB) to set specific Lennard-Jones interactions can produce structurally accurate CG molecular dynamics simulations. Using this simple approach, we provide a set of interaction parameters for Calcium, Magnesium, and Zinc ions, which cover more than 80% of the metal-bound structures reported on the PDB. Simulations performed using the SIRAH force field on several proteins and DNA systems show that using the present approach it is possible to obtain non-bonded interaction parameters that obviate the use of topological constraints. </p>

Metal Doped-C3N4/Fe2O4: Efficient and Versatile Heterogenous Catalysts for Organic Transformations

2019 ◽  
Vol 23 (12) ◽  
pp. 1284-1306
Author(s):  
Vijai K. Rai ◽  
Fooleswar Verma ◽  
Suhasini Mahata ◽  
Smita R. Bhardiya ◽  
Manorama Singh ◽  
...  
Keyword(s):  
Ring Opening ◽  
Carbon Nitride ◽  
Addition Reaction ◽  
High Surface ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Organic Transformations ◽  
Reduction Reactions ◽  
Activation Reaction ◽  
Metal Doped

The polymeric graphitic carbon nitride (g-C3N4) has been one of the interesting earth abundant elements. Though g-C3N4 finds application as a photocatalyst, its photocatalytic behaviour is limited because of low efficiency, mainly due to rapid charge recombination. To overcome this problem, several strategies have been developed including doping of metal/non-metal in the cavity of g-C3N4. Moreover, the CoFe2O4 NPs have been used in many organic transformations because of its high surface area and easy separation due to its magnetic nature. This review describes the role of cobalt ferrite as magnetic nanoparticles and metal-doped carbon nitride as efficient heterogeneous catalysts for new carbon-carbon and carbon-hetero atom bond formation followed by heterocyclization. Reactions which involved new catalysts for selective activation of readily available substrates has been reported herein. Since nanoparticles enhance the reactivity of catalyst due to higher catalytic area, they have been employed in various reactions such as addition reaction, C-H activation reaction, coupling reaction, cyclo-addition reaction, multi-component reaction, ring-opening reaction, oxidation reaction and reduction reactions etc. The driving force for choosing this topic is based-on huge number of good publications including different types of spinels/metal doped-/graphitic carbon nitride reported in the literature and due to interest of synthetic community in recent years. This review certainly will represent the present status in organic transformation and for exploring further their catalytic efficiency to new organic transformations involving C-H activation reaction through coupling, cyclo-addition, multi-component, ring-opening, oxidation and reduction reactions.

Interpretation of heats of mixing of 1-butanol, 2-butanol and 2-methyl-2-propanol with cyclohexane in terms of some models of continuously associated solution

1984 ◽  
Vol 49 (6) ◽  
pp. 1334-1341 ◽  
Author(s):  
František Veselý ◽  
Vladimír Dohnal ◽  
Miriam Valentová ◽  
Jiří Pick
Keyword(s):  
Temperature Dependence ◽  
Interaction Parameters ◽  
Heats Of Mixing ◽  
Linear Association ◽  
Two Systems ◽  
Associated Solution

Three models of continuously associated solution complemented by an assumption of polynomial temperature dependence of corresponding interaction parameters were used for simultaneous description of the concentration and temperature dependence of heats of mixing of 1-butanol, 2-butanol and 2-methyl-2-propanol with cyclohexane. Very good results were reached for the first two systems where the Liebermann and Wilhelm model has proved to be the most suitable. With respect to the probable existence of cyclic associates in solutions of 2-methyl-2-propanol, none of the used models which assume only linear association satisfied to the extent required.

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