Pressure effects on diffusion in liquid ammonia : A simulation study using a combination of isobaric-isothermal and microcanonical molecular dynamics |
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| Authors: | Snehasis Chowdhuri Debashree Chakraborty and Amalendu Chandra |
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| Institution: | (1) Department of Chemistry, Indian Institute of Technology, Kanpur, 208 016, Uttar Pradesh, India;(2) Present address: Department of Chemistry, Thapar University, Patiala, Punjab, India |
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| Abstract: | The effects of pressure on translational and rotational diffusion in liquid ammonia are investigated by means of molecular
dynamics simulations. Calculations are done at two different temperatures and at many different pressures by using a two-part
protocol involving molecular dynamics in isobaric-isothermal ensemble in the first part and in microcanonical ensemble in
the second part. Our results are analyzed in terms of pressure-induced changes in structural properties such as packing and
hydrogen bond properties. Also, the present results of liquid ammonia are compared with corresponding results for other hydrogen
bonded liquids that were reported in recent years.
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| Keywords: | Simulation molecular dynamic pressure effects ammonia |
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