Temperature-dependent mechanisms of homogeneous crystal nucleation in quenched Lennard-Jones liquids: Molecular dynamics simulations

2008 ◽  
Vol 78 (1) ◽  
Author(s):  
Lu Jian Peng ◽  
James R. Morris ◽  
Y. C. Lo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Crystal Nucleation ◽  
Temperature Dependent ◽  
Lennard Jones ◽  
Homogeneous Crystal ◽  
Dynamics Simulations

Promising inhibitors of nsp2 of CHIKV using molecular docking and temperature-dependent molecular dynamics simulations

2021 ◽  
pp. 1-9
Author(s):  
Mahendera Kumar Meena ◽  
Durgesh Kumar ◽  
Kamlesh Kumari ◽  
Nagendra Kumar Kaushik ◽  
Rammapa Venkatesh Kumar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
Temperature Dependent ◽  
Dynamics Simulations

scholarly journals Shear-rate dependence of thermodynamic properties of the Lennard-Jones truncated and shifted fluid by molecular dynamics simulations

2021 ◽  
Author(s):  
Martin P. Lautenschlaeger ◽  
Hans Hasse
Keyword(s):  
Molecular Dynamics ◽  
Shear Stress ◽  
Shear Rate ◽  
Molecular Dynamics Simulations ◽  
Local Structure ◽  
Rate Dependence ◽  
Lennard Jones ◽  
Fluid Properties ◽  
Dynamics Simulations ◽  
Shear Rate Dependence

It was shown recently that using the two-gradient method, thermal, caloric, and transport properties of fluids under quasi-equilibrium conditions can be determined simultaneously from nonequilibrium molecular dynamics simulations. It is shown here that the influence of shear stresses on these properties can also be studied using the same method. The studied fluid is described by the Lennard-Jones truncated and shifted potential with the cut-off radius r*c = 2.5σ. For a given temperature T and density ρ, the influence of the shear rate on the following fluid properties is determined: pressure p, internal energy u, enthalpy h, isobaric heat capacity cp, thermal expansion coefficient αp, shear viscosity η, and self-diffusion coefficient D. Data for 27 state points in the range of T ∈ [0.7, 8.0] and ρ ∈ [0.3, 1.0] are reported for five different shear rates (γ ̇ ∈ [0.1,1.0]). Correlations for all properties are provided and compared with literature data. An influence of the shear stress on the fluid properties was found only for states with low temperature and high density. The shear-rate dependence is caused by changes in the local structure of the fluid which were also investigated in the present work. A criterion for identifying the regions in which a given shear stress has an influence on the fluid properties was developed. It is based on information on the local structure of the fluid. For the self-diffusivity, shear-induced anisotropic effects were observed and are discussed.

Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations

2019 ◽  
Vol 151 (4) ◽  
pp. 045102 ◽  
Author(s):  
Takashi Kato ◽  
Ken Schäfer ◽  
Stefan Jaschonek ◽  
Jürgen Gauss ◽  
Gregor Diezemann
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Dependent ◽  
Dynamics Simulations

Conformational and aggregation properties of PffBT4T polymers: atomistic insight into the impact of alkyl-chain branching positions

2019 ◽  
Vol 7 (45) ◽  
pp. 14198-14204
Author(s):  
Lu Ning ◽  
Guangchao Han ◽  
Yuanping Yi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Alkyl Chain ◽  
Temperature Dependent ◽  
Chain Branching ◽  
Alkyl Chains ◽  
Dynamics Simulations ◽  
The Impact ◽  
Insight Into

The impact of the branching positions of alkyl chains on temperature dependent aggregation is rationalized by atomistic molecular dynamics simulations.

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