Skip to main content
SpringerLink
Log in

Puzzling Solid–Liquid Phase Transition of Water (mW) from Free Energy Analysis: A Molecular Dynamics Study

  • Conference paper
  • First Online:
Communication and Intelligent Systems

Part of the book series: Lecture Notes in Networks and Systems ((LNNS,volume 461))

Abstract

Water shows a very different trend while melting. Estimating the transition point of any material is still problematic. In recent time, several techniques have been involved to simplify things. Due to anomalous behaviors of water, its transition properties are different from conventional substances. This study is an approach to understand the mechanism of phase transition using computer simulation. For better understanding the mechanism, it is vital to have knowledge of interatomic interaction of the water system. There are several potential models available for water like SPC/E, TIP3P, TIP4P, etc. Another potential model, Stillinger–Weber potential model is good enough to predict the properties of water. This model considers two- and three-particle interactions. That model of water is named as monoatomic water (mW). The Anomaly behaviors of water are well predicted using mW model of water. Difference in free energy connecting two phases of water is evaluated using reversible thermodynamic route. Supercritical path is established using more than one path. These thermodynamic paths are reversible. To the best of my knowledge, this is the first approach to apply thermodynamic path for a system where volume of solid state is more compared with volume of liquid during phase transformation. Transition point is determined Gibbs free energy. There is an abrupt change in the density as function of temperature is observed. Hysteresis loop is also observed for potential energy. For temperature higher than 285 K, huge fall in density and potential are noticed, suggesting full transition from one phase to another.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 219.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 279.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. Cahn RW (2001) Melting from within. Nature 413:582–583

    Article  Google Scholar 

  2. Das CK, Singh JK (2013) Effect of confinement on the solid-liquid coexistence of Lennard-Jones fluid. J Chem Phys 139(17):174706

    Article  Google Scholar 

  3. Das CK, Singh JK (2013) Melting transition of confined Lennard-Jones solids in slit pores. Theor Chem Acc 132:1351

    Article  Google Scholar 

  4. Das CK, Singh JK (2013) Melting transition of confined Lennard-Jones solids in slit pores. Theor Chem Acc 132(4):1351-1-1351–13

    Article  Google Scholar 

  5. Das CK, Singh JK (2014) Melting transition of Lennard-Jones fluid in cylindrical pores. J Chem Phys 140(20):204703-1-204703–9

    Article  Google Scholar 

  6. Eike DM, Brennecke JF, Maginn EJ (2005) Toward a robust and general molecular simulation method for computing solid-liquid coexistence. J Chem Phys 122:014115

    Article  Google Scholar 

  7. Grochola G (2004) Constrained fluid λ-integration: constructing a reversible thermodynamic path between the solid and liquid state. J Chem Phys 120:2122

    Article  Google Scholar 

  8. Hansen J-P, Verlet L (1969) Phase transitions of the Lennard-Jones system. Phy Rev 184(1):151–161

    Article  Google Scholar 

  9. Hoffmann GP, Löwen H (2001) Freezing and melting criteria in non-equilibrium. J Phys Condens Matter 13:9197–9206

    Article  Google Scholar 

  10. Jacobson LC, Hujo W, Molinero V (2009) Thermodynamic stability and growth of guest-free clathrate hydrates: a low-density crystal phase of water. J Phys Chem B 113:10298–10307

    Article  Google Scholar 

  11. James T, Wales DJ (2007) Energy landscapes for water clusters in a uniform electric field. J Chem Phycs 126:054506-1-054506–12

    Google Scholar 

  12. Moore EB, Molinero V (2009) Growing correlation length in supercooled water. J Chem Phys 130(24):2445505-1-2445505–12

    Article  Google Scholar 

  13. Moore EB, Molinero V (2010) Ice crystallization in water’s “no-man’s land.” J Chem Phys 132(24):244504-1-244504–10

    Article  Google Scholar 

  14. Moore EB, Molinero V (2011) Is it cubic? Ice crystallization from deeply supercooled water. Phys Chem Chem Phys 13:20008–20016

    Article  Google Scholar 

  15. Moore EB, Molinero V (2011) Structural transformation in supercooled water controls the crystallization rate of ice. Nature 479:506–509

    Article  Google Scholar 

  16. Moore EB et al (2010) Freezing, melting and structure of ice in a hydrophilic nanopore. Phys Chem Chem Phys 12:4124–4134

    Article  Google Scholar 

  17. Plimpton S (1995) Fast parallel algorithms for short–range molecular dynamics. J Comp Phys 117:1–9

    Article  MATH  Google Scholar 

  18. Stanley HE et al (2000) The puzzling behavior of water at very low temperature invited lecture. Phys Chem Chem Phys 2:1551–1558

    Article  Google Scholar 

  19. Stillinger FH (1995) A topographic view of supercooled liquids and glass formation. Science 267(5206):1935–1939

    Article  Google Scholar 

  20. Stillinger FH, Weber TA (1980) Lindemann melting criterion and the Gaussian core model. Phys Rev B 22(8):3790–3794

    Article  Google Scholar 

  21. Stillinger FH, Weber TA (1984) Point defects in bcc crystals: structures, transition kinetics, and melting implications. J Chem Phys 81(11):5095–5102

    Article  Google Scholar 

  22. Stillinger FH, Weber TA (1985) Computer simulation of local order in condensed phases of silicon. Phys Rev B 31(8):5262–5271

    Article  Google Scholar 

  23. Zhang SL et al (2011) The study of melting stage of bulk silicon using molecular dynamics simulation. Physica B 406:2637–2641

    Article  Google Scholar 

Download references

Acknowledgements

This work is supported by National Institute of Technology Rourkela, Government of India.

Author information

Authors and Affiliations

  1. Department of Chemical Engineering, National Institute of Technology Rourkela, Rourkela, 769008, India

    Chandan K. Das

Authors
  1. Chandan K. Das
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Chandan K. Das .

Editor information

Editors and Affiliations

  1. Department of Computer Science and Engineering, Rajasthan Technical University, Kota, India

    Harish Sharma

  2. Institutional Area Narela Delhi, National Institute of Technology Delhi, New Delhi, India

    Vivek Shrivastava

  3. Design and Manufacturing, Indian Institute of Information Technology, Jabalpur, India

    Kusum Kumari Bharti

  4. School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore, Singapore

    Lipo Wang

Rights and permissions

Reprints and permissions

Copyright information

© 2022 The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd.

About this paper

Check for updates. Verify currency and authenticity via CrossMark

Cite this paper

Das, C.K. (2022). Puzzling Solid–Liquid Phase Transition of Water (mW) from Free Energy Analysis: A Molecular Dynamics Study. In: Sharma, H., Shrivastava, V., Kumari Bharti, K., Wang, L. (eds) Communication and Intelligent Systems . Lecture Notes in Networks and Systems, vol 461. Springer, Singapore. https://doi.org/10.1007/978-981-19-2130-8_58

Download citation

Publish with us

Policies and ethics

Search

Navigation