Structure, Molecular Interactions, and Dynamics of Aqueous [BMIM][BF4] Mixtures: A Molecular Dynamics Study

2021 ◽  
Vol 125 (4) ◽  
pp. 1227-1240
Author(s):  
Tsun-Mei Chang ◽  
Stephanie E. Billeck
Keyword(s):  
Molecular Dynamics ◽  
Molecular Interactions

Evaluating Molecular Interactions in Polycaprolactone-Biomineralized Hydroxyapatite Nanocomposites using Steered Molecular Dynamics

JOM ◽  
2015 ◽  
Vol 67 (4) ◽  
pp. 733-743 ◽  
Author(s):  
Anurag Sharma ◽  
Scott Payne ◽  
Kalpana S. Katti ◽  
Dinesh R. Katti
Keyword(s):  
Molecular Dynamics ◽  
Molecular Interactions ◽  
Steered Molecular Dynamics

Thermodynamics of Viscous Flow in Ethane-1,2-diol+Water Binary Mixtures

1995 ◽  
Vol 48 (1) ◽  
pp. 103 ◽  
Author(s):  
F Corradini ◽  
A Marchetti ◽  
M Tagliazucchi ◽  
L Tassi ◽  
G Tosi
Keyword(s):  
Molecular Dynamics ◽  
Gibbs Energy ◽  
Viscous Flow ◽  
Molecular Interactions ◽  
Excess Gibbs Energy ◽  
Thermodynamic Temperature ◽  
Empirical Equations ◽  
Excess Function ◽  
Pure Species ◽  
Gibbs Energy Of Activation

Kinematic viscosities (v) of pure ethane-1,2-diol (component 1) and of nine mixtures with water (component 2) were measured at 19 temperatures ranging from -10 to +80°C, and for binary compositions covering the whole miscibility field expressed by the relation 0 ≤ X1 ≤ 1. The property fitted some empirical equations in terms of the dependences v = v(T) and v(X1), where T is the thermodynamic temperature and X1 is the mole fraction of ethane-1,2-diol. Furthermore, the excess function (vE) and the excess Gibbs energy of activation of viscous flow (∆G*E) have been investigated. The trend of vE against binary composition of the mixtures shows negative deviations from ideal behaviour, while the contrary is true for ∆G*E The results indicate specific molecular interactions between the components, and an overview is given on the basis of the molecular dynamics of the pure species.

scholarly journals Bridging the gap between molecular dynamics and hydrodynamics in nanoscale Brownian motions

Soft Matter ◽  
2019 ◽  
Vol 15 (21) ◽  
pp. 4380-4390 ◽  
Author(s):  
Keisuke Mizuta ◽  
Yoshiki Ishii ◽  
Kang Kim ◽  
Nobuyuki Matubayasi
Keyword(s):  
Molecular Dynamics ◽  
Brownian Motion ◽  
Molecular Dynamics Simulations ◽  
Molecular Interactions ◽  
Hydrodynamic Behavior ◽  
Brownian Motions ◽  
Dynamics Simulations

Through molecular dynamics simulations, we examined the hydrodynamic behavior of the Brownian motion of fullerene particles based on molecular interactions.

Molecular Dynamics Simulations of Interactions at the Interface Between Functionalized Carbon Nanofibers and Polymer Resins

2006 ◽  
Author(s):  
J. Gou ◽  
K. Anumakonda
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Functional Groups ◽  
Carbon Nanofibers ◽  
Molecular Interactions ◽  
High Performance ◽  
Cost Effective ◽  
Surface Functional Groups ◽  
Chemical Functionalization ◽  
Dynamics Simulations

The discovery of vapor grown carbon nanofibers has created a significant opportunity to develop high performance and cost-effective nanocomposite materials. However, significant challenges in the development of such composite materials lie in the poor dispersion of carbon nanofibers into polymer resins and the weak interfacial bonding between carbon nanofibers and polymer resins. These critical issues have to be addressed by chemical functionalization of carbon nanofibers. Understanding molecular interactions between functionalized carbon nanofibers and polymer resins is a crucial step towards their potential use in nanocomposites. In this work, the effects of surface functional groups on the molecular interactions between carbon nanofibers and polymer resins have been studied by using molecular dynamics simulations. It was found that chemical functionalization of vapor grown carbon nanofibers increased the amount of surface functional groups which disturbed the original smooth graphitic planes of carbon nanofibers. The functionalization of vapor grown carbon nanofibers decreased the amount of π-bonds on the nanofiber surface, which resulted in the weaker interaction with polymer resins. The simulation results provided fundamental information for the rational functionalization of vapor grown carbon nanofibers to manipulate their nanoscale properties in a predicative manner.

Molecular interactions and thermal transport in ionic liquids with carbon nanomaterials

2017 ◽  
Vol 19 (26) ◽  
pp. 17075-17087 ◽  
Author(s):  
João M. P. França ◽  
Carlos A. Nieto de Castro ◽  
Agílio A. H. Pádua
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Molecular Interactions ◽  
Thermal Transport ◽  
Carbon Nanomaterials ◽  
Dynamics Simulation ◽  
Graphene Sheets

We used molecular dynamics simulation to study the effect of suspended carbon nanomaterials, nanotubes and graphene sheets, on the thermal conductivity of ionic liquids, an issue related to understanding the properties of nanofluids.

A molecular dynamics study of ices III and V using TIP4P and TIP5P water models

2003 ◽  
Vol 81 (1-2) ◽  
pp. 11-16 ◽  
Author(s):  
R B Ayala ◽  
V Tchijov
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Interactions ◽  
Specific Volume ◽  
Molecular Dynamics Calculations ◽  
Water Models ◽  
Good Agreement

Simulations of ices III and V are performed using molecular dynamics calculations in the NPT ensemble. To represent molecular interactions in both ices, two potentials, TIP4P and TIP5P, are used. The specific volume of ice III is calculated as a function of temperature at pressure P = 250 MPa, as well as a function of pressure at temperature T = 246 K. For ice V, the specific volume is calculated as a function of temperature at P = 500 MPa and as a function of pressure at T = 238 K. In both cases, both TIP4P and TIP5P models are used. The results of the calculations are in good agreement with the experimental data of other researchers. PACS No.: 31.15Qg

The implications of various molecular interactions on the dielectric behavior of cimetidine and cimetidine hydrochloride

RSC Advances ◽  
2016 ◽  
Vol 6 (114) ◽  
pp. 112919-112930 ◽  
Author(s):  
M. Rams-Baron ◽  
Z. Wojnarowska ◽  
A. Jedrzejowska ◽  
A. Swiety-Pospiech ◽  
M. Paluch
Keyword(s):  
Molecular Dynamics ◽  
Molecular Interactions ◽  
Dielectric Spectroscopy ◽  
Dielectric Behavior ◽  
Broadband Dielectric Spectroscopy

We employed broadband dielectric spectroscopy to characterize the molecular dynamics of cimetidine base and cimetidine hydrochloride, materials with similar structural skeletons but involving different molecular interactions (ionic vs. non-ionic).

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