Nucleation in a Potts lattice gas model of crystallization from solution

The Journal of Chemical Physics
Nathan Duff, Baron Peters

Abstract

Nucleation from solution is important in many pharmaceutical crystallization, biomineralization, material synthesis, and self-assembly processes. Simulation methodology has progressed rapidly for studies of nucleation in pure component and implicit solvent systems; however little progress has been made in the simulation of explicit solvent systems. The impasse stems from the inability of rare events simulation methodology to be combined with simulation techniques which maintain a constant chemical potential driving force (supersaturation) for nucleation. We present a Potts lattice gas (PLG) to aid in the development of new simulation strategies for nucleation from solution. The PLG captures common crystallization phase diagram features such as a eutectic point and solute/solvent melting points. Simulations of the PLG below the bulk solute melting temperature reveal a competition between amorphous and crystalline nuclei. As the temperature is increased toward the bulk melting temperature, the nucleation pathway changes from a one step crystalline nucleation pathway to a two step pathway, where an amorphous nucleus forms and then crystallizes. We explain these results in terms of classical nucleation theory with different size-de...Continue Reading

References

Dec 5, 1988·Physical Review Letters·A M Ferrenberg, R H Swendsen
Apr 25, 2002·Annual Review of Physical Chemistry·Peter G BolhuisPhillip L Geissler
Aug 20, 2003·Proceedings of the National Academy of Sciences of the United States of America·Aleksey LomakinGeorge B Benedek
Mar 6, 2004·Physical Review Letters·Dirk Zahn
May 1, 2004·Annual Review of Physical Chemistry·Stefan Auer, Daan Frenkel
Jul 21, 2004·The Journal of Chemical Physics·Ravi Radhakrishnan, Tamar Schlick
Jul 23, 2004·The Journal of Chemical Physics·S Auer, D Frenkel
Mar 3, 2005·The Journal of Chemical Physics·Timothy I Morrow, Edward J Maginn
May 21, 2005·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Kevin BrendelHenk van Beijeren
Sep 16, 2005·The Journal of Chemical Physics·C ValerianiD Frenkel
Oct 13, 2005·Journal of the American Chemical Society·M JorgeP A Monson
Feb 24, 2006·The Journal of Physical Chemistry. B·Albert C PanNitash P Balsara
Mar 11, 2006·The Journal of Physical Chemistry. B·Richard P Sear
Jul 20, 2006·The Journal of Chemical Physics·S Punnathanam, P A Monson
Jul 21, 2006·The Journal of Physical Chemistry. B·Sergei Izvekov, Gregory A Voth
Jul 21, 2006·The Journal of Physical Chemistry. B·René Pool, Peter G Bolhuis
Sep 1, 2006·The Journal of Chemical Physics·Baron Peters, Bernhardt L Trout
Dec 6, 2006·The Journal of Chemical Physics·Timothy I Morrow, Edward J Maginn
Jul 7, 2007·The Journal of Chemical Physics·René Pool, Peter G Bolhuis
Sep 4, 2007·The Journal of Chemical Physics·Shelby B Hutchens, Zhen-Gang Wang
Sep 25, 2007·The Journal of Chemical Physics·Chantal ValerianiPieter Rein ten Wolde
Jun 4, 2008·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Andrea Robben BrowningGlenn H Fredrickson
Jun 6, 2008·The Journal of Physical Chemistry. B·Gregg T BeckhamBernhardt L Trout
Dec 3, 2008·The Journal of Chemical Physics·Wolfgang Lechner, Christoph Dellago
Dec 3, 2008·The Journal of Chemical Physics·M Scott Shell
Dec 3, 2008·The Journal of Chemical Physics·Richard P Sear
Dec 5, 2008·Journal of the American Chemical Society·Baron PetersBernhardt L Trout
Dec 20, 2008·Science·Denis GebauerHelmut Cölfen
Dec 31, 2008·Physical Review Letters·Lutz Maibaum
May 1, 2009·Accounts of Chemical Research·Deniz ErdemirAllan S Myerson
Jun 29, 2005·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Richard P Sear

❮ Previous
Next ❯

Citations

Apr 7, 2011·Journal of the American Chemical Society·Liam C Jacobson, Valeria Molinero
Feb 15, 2013·The Journal of Chemical Physics·Baron PetersJoan-Emma Shea
Mar 5, 2014·The Journal of Chemical Physics·Vishal Agarwal, Baron Peters
Oct 14, 2011·The Journal of Chemical Physics·Nathan Duff, Baron Peters
Apr 26, 2011·The Journal of Chemical Physics·Brandon C KnottBaron Peters
May 27, 2010·The Journal of Chemical Physics·Stephen Whitelam
Aug 3, 2011·The Journal of Chemical Physics·Baron Peters
Nov 4, 2011·The Journal of Chemical Physics·Lester O Hedges, Stephen Whitelam
Dec 5, 2012·The Journal of Chemical Physics·Raffaela CabrioluStefan Auer
Jan 15, 2014·The Journal of Chemical Physics·Nathan DuffBaron Peters
Sep 16, 2015·Journal of the American Chemical Society·Nils E R ZimmermannBaron Peters
Oct 21, 2015·The Journal of Physical Chemistry. B·Geoffrey G Poon, Baron Peters
Dec 11, 2014·Annual Review of Physical Chemistry·Stephen Whitelam, Robert L Jack
May 8, 2015·Faraday Discussions·Geoffrey G PoonBaron Peters
Oct 5, 2018·Journal of Computational Chemistry·Lara A Patel, James T Kindt
Mar 27, 2019·Physical Chemistry Chemical Physics : PCCP·Tian Hui ZhangXiang Yang Liu
Dec 15, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Alexander V PopovRigoberto Hernandez
Feb 24, 2019·The Journal of Chemical Physics·Daniella JamesPeter H Poole
Nov 14, 2015·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Atsushi OkamotoKoji Hukushima
Jun 17, 2018·The Journal of Chemical Physics·Nils E R ZimmermannBaron Peters
Mar 18, 2021·Journal of the American Chemical Society·Atanu K Metya, Valeria Molinero
Jul 10, 2021·The Journal of Chemical Physics·Dean EatonPeter H Poole
Oct 12, 2010·The Journal of Physical Chemistry. B·Liam C JacobsonValeria Molinero
Nov 9, 2017·The Journal of Physical Chemistry Letters·Geoffrey G PoonBaron Peters
Jul 27, 2011·The Journal of Physical Chemistry. B·Manas ShahBernhardt L Trout
Jul 26, 2014·The Journal of Physical Chemistry. B·Galen T CravenRigoberto Hernandez
Sep 11, 2018·The Journal of Physical Chemistry Letters·Abhinaw Kumar, Valeria Molinero

❮ Previous
Next ❯

Software Mentioned

CNT
EPS

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.