A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models

2008 ◽  
Vol 128 (12) ◽  
pp. 124511 ◽  
Author(s):  
Swaroop Chatterjee ◽  
Pablo G. Debenedetti ◽  
Frank H. Stillinger ◽  
Ruth M. Lynden-Bell
Keyword(s):  
Computational Investigation ◽  
Structure Dynamics ◽  
Water Models

scholarly journals Computational investigation of structure, dynamics and nucleation kinetics of a family of modified Stillinger–Weber model fluids in bulk and free-standing thin films

2016 ◽  
Vol 18 (5) ◽  
pp. 4102-4111 ◽  
Author(s):  
Melisa M. Gianetti ◽  
Amir Haji-Akbari ◽  
M. Paula Longinotti ◽  
Pablo G. Debenedetti
Keyword(s):  
Thin Films ◽  
Homogeneous Nucleation ◽  
Computational Investigation ◽  
Nucleation Kinetics ◽  
Free Standing ◽  
Structure Dynamics ◽  
Critical Nuclei ◽  
Kinetics Of ◽  
Model Fluids ◽  
Weber Model

Critical nuclei for bulk homogeneous nucleation at ζ = 0.845 for different values of λ.

Structure, dynamics and thermodynamics of single-file water under confinement: effects of polarizability of water molecules

RSC Advances ◽  
2015 ◽  
Vol 5 (3) ◽  
pp. 1893-1901 ◽  
Author(s):  
Hemant Kumar ◽  
Chandan Dasgupta ◽  
Prabal K. Maiti
Keyword(s):  
Carbon Nanotubes ◽  
Thermodynamic Properties ◽  
Single Wall Carbon Nanotubes ◽  
Water Molecules ◽  
Confinement Effects ◽  
Structural Dynamic ◽  
Single Wall Carbon ◽  
Structure Dynamics ◽  
Single File ◽  
Water Models

Various structural, dynamic and thermodynamic properties of water molecules confined in single-wall carbon nanotubes are investigated using both polarizable and non-polarizable water models.

COMPUTATIONAL INVESTIGATION OF DIMPLE EFFECTS ON HEAT TRANSFER AND FRICTION FACTOR IN A LAMILLOY COOLING STRUCTURE

2015 ◽  
Vol 22 (2) ◽  
pp. 147-175 ◽  
Author(s):  
Lei Luo ◽  
Chenglong Wang ◽  
Lei Wang ◽  
Bengt Sunden ◽  
Songtao Wang
Keyword(s):  
Heat Transfer ◽  
Friction Factor ◽  
Computational Investigation

In silico ADME, Bioactivity and Toxicity Parameters Calculation of Some Selected Anti-Tubercular Drugs

2016 ◽  
Vol 6 (6) ◽  
pp. 77 ◽  
Author(s):  
Shashank Shekhar Mishra ◽  
Chandra Shekhar Sharma ◽  
Hemendra Pratap Singh ◽  
Harshda Pandiya ◽  
Neeraj Kumar
Keyword(s):  
Antibiotic Resistance ◽  
In Silico ◽  
Bacillus Calmette Guerin ◽  
Computational Investigation ◽  
Pharmacological Profile ◽  
In Silico Toxicity ◽  
Is Development ◽  
Potent Drug ◽  
Minimal Resistance ◽  
Parameters Calculation

Tuberculosis, one of the most frequent infectious diseases, is caused by a mycobacterium tuberculosis bacteria and it infects several hundred million people each year, results in several million deaths annually. Because there is development of antibiotic resistance, the disease becomes incurable. So, in the absence of effective and potent drug with minimal resistance problems, the mortality rate increases annually. In this computational investigation, we performed In-silico ADME, bioactivity and toxicity parameters calculation of some selected anti-tuberculosis agents. To design a new molecule having good pharmacological profile, this study will provide the lead information.Key Words: Tuberculosis (TB), Bacillus Calmette-Guerin vaccine, TPSA, In Silico toxicity

Experimental and computational investigation of supersonic impinging jets

AIAA Journal ◽  
2002 ◽  
Vol 40 ◽  
pp. 599-609 ◽  
Author(s):  
F. S. Alvi ◽  
J. A. Ladd ◽  
W. Bower
Keyword(s):  
Impinging Jets ◽  
Computational Investigation
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