Gibbs ensemble Monte Carlo - Revision history

MohammadSB: Fixing the GitHub link

2017-04-25T21:58:59Z

Fixing the GitHub link

← Older revision		Revision as of 23:58, 25 April 2017
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	==External links==		==External links==
	*[http://kea.princeton.edu/jerring/gibbs/ Gibbs ensemble Monte Carlo code] on the [http://www.princeton.edu/che/people/faculty/panagiotopoulos/group/ Panagiotopoulos Group Homepage]		*[http://kea.princeton.edu/jerring/gibbs/ Gibbs ensemble Monte Carlo code] on the [http://www.princeton.edu/che/people/faculty/panagiotopoulos/group/ Panagiotopoulos Group Homepage]
	*[http://gomc.eng.wayne.edu GPU Optimized Monte Carlo] on the [https://github.com/GOMC-WSU~~/GOMC~~ GOMC GitHub Page]		*[http://gomc.eng.wayne.edu GPU Optimized Monte Carlo] on the [https://github.com/GOMC-WSU GOMC GitHub Page]
	[[category: Monte Carlo]]		[[category: Monte Carlo]]
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]

MohammadSB: Added an external link to GOMC project website and GitHub page.

2017-04-25T21:55:52Z

Added an external link to GOMC project website and GitHub page.

← Older revision		Revision as of 23:55, 25 April 2017
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	==External links==		==External links==
	*[http://kea.princeton.edu/jerring/gibbs/ Gibbs ensemble Monte Carlo code] on the [http://www.princeton.edu/che/people/faculty/panagiotopoulos/group/ Panagiotopoulos Group Homepage]		*[http://kea.princeton.edu/jerring/gibbs/ Gibbs ensemble Monte Carlo code] on the [http://www.princeton.edu/che/people/faculty/panagiotopoulos/group/ Panagiotopoulos Group Homepage]
			*[http://gomc.eng.wayne.edu GPU Optimized Monte Carlo] on the [https://github.com/GOMC-WSU/GOMC GOMC GitHub Page]
	[[category: Monte Carlo]]		[[category: Monte Carlo]]
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]

Carl McBride: Added a recent publication

2015-09-22T16:30:22Z

Added a recent publication

← Older revision		Revision as of 18:30, 22 September 2015
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	Phase separation is one of the topics to which [[Computer simulation techniques \|simulation techniques]] are increasingly applied. Different procedures are available for this purpose. For the particular case of chain systems, one can employ simulations in the [[Semi-grand ensembles \| semi-grand canonical ensemble]], [[histogram reweighting]], or characterization of the [[spinodal curve]] from the study of computed [[collective scattering function]].		Phase separation is one of the topics to which [[Computer simulation techniques \|simulation techniques]] are increasingly applied. Different procedures are available for this purpose. For the particular case of chain systems, one can employ simulations in the [[Semi-grand ensembles \| semi-grand canonical ensemble]], [[histogram reweighting]], or characterization of the [[spinodal curve]] from the study of computed [[collective scattering function]].
	The Gibbs ensemble Monte Carlo method has been specifically designed to characterize [[phase transitions]]. It was mainly developed by Panagiotopoulos (~~Refs~~. 1 and 2) to avoid the problem of finite size interfacial effects. In this method, an [[Canonical ensemble \|NVT]] (or [[Isothermal-isobaric ensemble \|NpT]]) ensemble containing two (or more) species is divided into two (or more) boxes. In addition to the usual particle moves in each one of the boxes, the algorithm includes moves steps to change the volume and composition of the boxes at mechanical and chemical equilibrium. Transferring a chain molecule from a box to the other requires the use of an efficient method to insert chains. The [[Configurational bias Monte Carlo \| configurational bias method]] is specially recommended for this purpose.		The Gibbs ensemble Monte Carlo method has been specifically designed to characterize [[phase transitions]]. It was mainly developed by Panagiotopoulos <ref>[http://dx.doi.org/10.1080/00268978700101491 Athanassios Panagiotopoulos "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Molecular Physics '''61''' pp. 813-826 (1987)]</ref>
			<ref>[http://dx.doi.org/10.1080/00268978800100361 A. Z. Panagiotopoulos, N. Quirke, M. Stapleton and D. J. Tildesley "Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria", Molecular Physics '''61''' pp. 527-545 (1988)]</ref> to avoid the problem of finite size interfacial effects. In this method, an [[Canonical ensemble \|NVT]] (or [[Isothermal-isobaric ensemble \|NpT]]) ensemble containing two (or more) species is divided into two (or more) boxes. In addition to the usual particle moves in each one of the boxes, the algorithm includes moves steps to change the volume and composition of the boxes at mechanical and chemical equilibrium. Transferring a chain molecule from a box to the other requires the use of an efficient method to insert chains. The [[Configurational bias Monte Carlo \| configurational bias method]] is specially recommended for this purpose.
	==See also==		==See also==
	*[[Gibbs ensemble]]		*[[Gibbs ensemble]]
	==References==		==References==
	~~#[http:~~//dx.doi.org/10.1080/00268978700101491 Athanassios Panagiotopoulos "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Molecular Physics '''61''' pp. 813-826 (1987)]		<references/>
	#[http://dx.doi.org/10.~~1080~~/~~00268978800100361 A. Z~~. ~~Panagiotopoulos~~, ~~N. Quirke~~, M. ~~Stapleton~~ and D. J. ~~Tildesley~~ "~~Phase equilibria by simulation in the~~ Gibbs ensemble~~: Alternative derivation, generalization and application to mixture and membrane equilibria~~", ~~Molecular~~ Physics '''61''' ~~pp. 527-545~~ (~~1988~~)]		;Related reading
			*[http://dx.doi.org/10.1063/1.4930848 Mohammadhasan Dinpajooh, Peng Bai, Douglas A. Allan and J. Ilja Siepmann "Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations", Journal of Chemical Physics '''143''' 114113 (2015)]
	==External links==		==External links==
	*[http://kea.princeton.edu/jerring/gibbs/ Gibbs ensemble Monte Carlo code] on the [http://www.princeton.edu/che/people/faculty/panagiotopoulos/group/ Panagiotopoulos Group Homepage]		*[http://kea.princeton.edu/jerring/gibbs/ Gibbs ensemble Monte Carlo code] on the [http://www.princeton.edu/che/people/faculty/panagiotopoulos/group/ Panagiotopoulos Group Homepage]
	[[category: Monte Carlo]]		[[category: Monte Carlo]]
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]

211.121.168.82: English improvements

2010-09-22T08:44:26Z

English improvements

← Older revision		Revision as of 10:44, 22 September 2010
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	Phase separation is one of the topics ~~for~~ which [[Computer simulation techniques \|simulation techniques]] ~~have preferentially been focused in the recent past~~. Different procedures ~~have been used~~ for this purpose. ~~Thus, for~~ the particular case of chain systems, one can employ simulations in the [[Semi-grand ensembles \| semi-grand canonical ensemble]], [[histogram reweighting]], or characterization of the [[spinodal curve]] from the study of computed [[collective scattering function]].		Phase separation is one of the topics to which [[Computer simulation techniques \|simulation techniques]] are increasingly applied. Different procedures are available for this purpose. For the particular case of chain systems, one can employ simulations in the [[Semi-grand ensembles \| semi-grand canonical ensemble]], [[histogram reweighting]], or characterization of the [[spinodal curve]] from the study of computed [[collective scattering function]].
	The Gibbs ensemble Monte Carlo method has been specifically designed to characterize [[phase transitions]]. It was mainly developed by Panagiotopoulos (Refs. 1 and 2) to avoid the problem of finite size interfacial effects. In this method, an [[Canonical ensemble \|NVT]] (or [[Isothermal-isobaric ensemble \|NpT]]) ensemble containing two (or more) species is divided into two (or more) boxes. In addition to the usual particle moves in each one of the boxes, the algorithm includes moves steps to change the volume and composition of the boxes at mechanical and chemical equilibrium. Transferring a chain molecule from a box to the other requires the use of an efficient method to insert chains. The [[Configurational bias Monte Carlo \| configurational bias method]], is specially recommended for this purpose.		The Gibbs ensemble Monte Carlo method has been specifically designed to characterize [[phase transitions]]. It was mainly developed by Panagiotopoulos (Refs. 1 and 2) to avoid the problem of finite size interfacial effects. In this method, an [[Canonical ensemble \|NVT]] (or [[Isothermal-isobaric ensemble \|NpT]]) ensemble containing two (or more) species is divided into two (or more) boxes. In addition to the usual particle moves in each one of the boxes, the algorithm includes moves steps to change the volume and composition of the boxes at mechanical and chemical equilibrium. Transferring a chain molecule from a box to the other requires the use of an efficient method to insert chains. The [[Configurational bias Monte Carlo \| configurational bias method]] is specially recommended for this purpose.
	==See also==		==See also==
	*[[Gibbs ensemble]]		*[[Gibbs ensemble]]

Carl McBride: /* External links */ Updated broken link.

2009-07-17T10:22:08Z

External links: Updated broken link.

← Older revision		Revision as of 12:22, 17 July 2009
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	#[http://dx.doi.org/10.1080/00268978800100361 A. Z. Panagiotopoulos, N. Quirke, M. Stapleton and D. J. Tildesley "Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria", Molecular Physics '''61''' pp. 527-545 (1988)]		#[http://dx.doi.org/10.1080/00268978800100361 A. Z. Panagiotopoulos, N. Quirke, M. Stapleton and D. J. Tildesley "Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria", Molecular Physics '''61''' pp. 527-545 (1988)]
	==External links==		==External links==
	*[http://kea.princeton.edu/jerring/gibbs/ Gibbs ensemble Monte Carlo code] on the [http://~~kea~~.princeton.edu/ Panagiotopoulos Group Homepage]		*[http://kea.princeton.edu/jerring/gibbs/ Gibbs ensemble Monte Carlo code] on the [http://www.princeton.edu/che/people/faculty/panagiotopoulos/group/ Panagiotopoulos Group Homepage]
	[[category: Monte Carlo]]		[[category: Monte Carlo]]
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]

Nice and Tidy: Placed external links at foot of page.

2008-12-11T18:22:17Z

Placed external links at foot of page.

← Older revision		Revision as of 20:22, 11 December 2008
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	Phase separation is one of the topics for which simulation techniques have preferentially been focused in the recent past. Different procedures have been used for this purpose. Thus, for the particular case of chain systems, we can employ simulations in the [[Semi-grand ensembles \| semi-grand canonical ensemble]], [[histogram ~~re-weighting~~]], or characterization of the [[spinodal curve]] from the study of computed [[collective scattering function]].		Phase separation is one of the topics for which [[Computer simulation techniques \|simulation techniques]] have preferentially been focused in the recent past. Different procedures have been used for this purpose. Thus, for the particular case of chain systems, one can employ simulations in the [[Semi-grand ensembles \| semi-grand canonical ensemble]], [[histogram reweighting]], or characterization of the [[spinodal curve]] from the study of computed [[collective scattering function]].
	The Gibbs ensemble Monte Carlo method has been specifically designed to characterize [[phase transitions]]. It was mainly developed by Panagiotopoulos (Refs. 1 and 2) to avoid the problem of finite size interfacial effects. In this method, an ''NVT'' (or ''NpT'')ensemble containing two (or more) species is divided into two (or more) boxes. In addition to the usual particle moves in each one of the boxes, the algorithm includes moves steps to change the volume and composition of the boxes at mechanical and chemical equilibrium. Transferring a chain molecule from a box to the other requires the use of an efficient method to insert chains. The [[Configurational bias Monte Carlo \| configurational bias method]], is specially recommended for this purpose.		The Gibbs ensemble Monte Carlo method has been specifically designed to characterize [[phase transitions]]. It was mainly developed by Panagiotopoulos (Refs. 1 and 2) to avoid the problem of finite size interfacial effects. In this method, an [[Canonical ensemble \|NVT]] (or [[Isothermal-isobaric ensemble \|NpT]]) ensemble containing two (or more) species is divided into two (or more) boxes. In addition to the usual particle moves in each one of the boxes, the algorithm includes moves steps to change the volume and composition of the boxes at mechanical and chemical equilibrium. Transferring a chain molecule from a box to the other requires the use of an efficient method to insert chains. The [[Configurational bias Monte Carlo \| configurational bias method]], is specially recommended for this purpose.
	==See also==		==See also==
	*[[Gibbs ensemble]]		*[[Gibbs ensemble]]
	~~==External links==~~
	*[http://kea.princeton.edu/jerring/gibbs/ Gibbs ensemble Monte Carlo code] on the [http://kea.princeton.edu/ Panagiotopoulos Group Homepage]
	==References==		==References==
	#[http://dx.doi.org/10.1080/00268978700101491 Athanassios Panagiotopoulos "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Molecular Physics '''61''' pp. 813-826 (1987)]		#[http://dx.doi.org/10.1080/00268978700101491 Athanassios Panagiotopoulos "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Molecular Physics '''61''' pp. 813-826 (1987)]
	#[http://dx.doi.org/10.1080/00268978800100361 A. Z. Panagiotopoulos, N. Quirke, M. Stapleton and D. J. Tildesley "Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria", Molecular Physics '''61''' pp. 527-545 (1988)]		#[http://dx.doi.org/10.1080/00268978800100361 A. Z. Panagiotopoulos, N. Quirke, M. Stapleton and D. J. Tildesley "Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria", Molecular Physics '''61''' pp. 527-545 (1988)]
			==External links==
			*[http://kea.princeton.edu/jerring/gibbs/ Gibbs ensemble Monte Carlo code] on the [http://kea.princeton.edu/ Panagiotopoulos Group Homepage]
	[[category: Monte Carlo]]		[[category: Monte Carlo]]
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]

Carl McBride: Added a reference.

2008-08-04T09:42:32Z

Added a reference.

← Older revision		Revision as of 11:42, 4 August 2008
Line 1:		Line 1:
	Phase separation is one of the topics for which simulation techniques have preferentially been focused in the recent past. Different procedures have been used for this purpose. Thus, for the particular case of chain systems, we can employ simulations in the [[Semi-grand ensembles \| semi-grand canonical ensemble]], [[histogram re-weighting]], or characterization of the [[spinodal curve]] from the study of computed [[collective scattering function]].		Phase separation is one of the topics for which simulation techniques have preferentially been focused in the recent past. Different procedures have been used for this purpose. Thus, for the particular case of chain systems, we can employ simulations in the [[Semi-grand ensembles \| semi-grand canonical ensemble]], [[histogram re-weighting]], or characterization of the [[spinodal curve]] from the study of computed [[collective scattering function]].
	The Gibbs ensemble Monte Carlo method has been specifically designed to characterize [[phase transitions]]. It was mainly developed by Panagiotopoulos (~~Ref~~. 1) to avoid the problem of finite size interfacial effects. In this method, an ''NVT'' (or ''NpT'')ensemble containing two (or more) species is divided into two (or more) boxes. In addition to the usual particle moves in each one of the boxes, the algorithm includes moves steps to change the volume and composition of the boxes at mechanical and chemical equilibrium. Transferring a chain molecule from a box to the other requires the use of an efficient method to insert chains. The [[Configurational bias Monte Carlo \| configurational bias method]], is specially recommended for this purpose.		The Gibbs ensemble Monte Carlo method has been specifically designed to characterize [[phase transitions]]. It was mainly developed by Panagiotopoulos (Refs. 1 and 2) to avoid the problem of finite size interfacial effects. In this method, an ''NVT'' (or ''NpT'')ensemble containing two (or more) species is divided into two (or more) boxes. In addition to the usual particle moves in each one of the boxes, the algorithm includes moves steps to change the volume and composition of the boxes at mechanical and chemical equilibrium. Transferring a chain molecule from a box to the other requires the use of an efficient method to insert chains. The [[Configurational bias Monte Carlo \| configurational bias method]], is specially recommended for this purpose.
	==See also==		==See also==
	*[[Gibbs ensemble]]		*[[Gibbs ensemble]]
Line 7:		Line 7:
	==References==		==References==
	#[http://dx.doi.org/10.1080/00268978700101491 Athanassios Panagiotopoulos "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Molecular Physics '''61''' pp. 813-826 (1987)]		#[http://dx.doi.org/10.1080/00268978700101491 Athanassios Panagiotopoulos "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Molecular Physics '''61''' pp. 813-826 (1987)]
			#[http://dx.doi.org/10.1080/00268978800100361 A. Z. Panagiotopoulos, N. Quirke, M. Stapleton and D. J. Tildesley "Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria", Molecular Physics '''61''' pp. 527-545 (1988)]
	[[category: Monte Carlo]]		[[category: Monte Carlo]]
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]

Carl McBride at 15:59, 25 September 2007

2007-09-25T15:59:49Z

← Older revision		Revision as of 17:59, 25 September 2007
Line 3:		Line 3:
	==See also==		==See also==
	*[[Gibbs ensemble]]		*[[Gibbs ensemble]]
			==External links==
			*[http://kea.princeton.edu/jerring/gibbs/ Gibbs ensemble Monte Carlo code] on the [http://kea.princeton.edu/ Panagiotopoulos Group Homepage]
	==References==		==References==
	#[http://dx.doi.org/10.1080/00268978700101491 Athanassios Panagiotopoulos "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Molecular Physics '''61''' pp. 813-826 (1987)]		#[http://dx.doi.org/10.1080/00268978700101491 Athanassios Panagiotopoulos "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Molecular Physics '''61''' pp. 813-826 (1987)]
	[[category: Monte Carlo]]		[[category: Monte Carlo]]
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]

Carl McBride at 11:32, 31 May 2007

2007-05-31T11:32:49Z

← Older revision		Revision as of 13:32, 31 May 2007
Line 1:		Line 1:
	Phase separation is one of the topics for which simulation techniques have preferentially been focused in the recent past. Different procedures have been used for this purpose. Thus, for the particular case of chain systems, we can employ simulations in the [[Semi-grand ensembles \| semi-grand canonical ensemble]], [[histogram re-weighting]], or characterization of the [[spinodal curve]] from the study of computed [[collective scattering function]].		Phase separation is one of the topics for which simulation techniques have preferentially been focused in the recent past. Different procedures have been used for this purpose. Thus, for the particular case of chain systems, we can employ simulations in the [[Semi-grand ensembles \| semi-grand canonical ensemble]], [[histogram re-weighting]], or characterization of the [[spinodal curve]] from the study of computed [[collective scattering function]].
	The ~~'''~~Gibbs ensemble Monte Carlo~~'''~~ method has been specifically designed to characterize [[phase transitions]]. It was mainly developed by Panagiotopoulos (Ref. 1) to avoid the problem of finite size interfacial effects. In this method, an ''NVT'' (or ''NpT'')ensemble containing two (or more) species is divided into two (or more) boxes. In addition to the usual particle moves in each one of the boxes, the algorithm includes moves steps to change the volume and composition of the boxes at mechanical and chemical equilibrium. Transferring a chain molecule from a box to the other requires the use of an efficient method to insert chains. The [[Configurational bias Monte Carlo \| configurational bias method]], is specially recommended for this purpose.		The Gibbs ensemble Monte Carlo method has been specifically designed to characterize [[phase transitions]]. It was mainly developed by Panagiotopoulos (Ref. 1) to avoid the problem of finite size interfacial effects. In this method, an ''NVT'' (or ''NpT'')ensemble containing two (or more) species is divided into two (or more) boxes. In addition to the usual particle moves in each one of the boxes, the algorithm includes moves steps to change the volume and composition of the boxes at mechanical and chemical equilibrium. Transferring a chain molecule from a box to the other requires the use of an efficient method to insert chains. The [[Configurational bias Monte Carlo \| configurational bias method]], is specially recommended for this purpose.
	==See also==		==See also==
	*[[Gibbs ensemble]]		*[[Gibbs ensemble]]

Carl McBride at 11:02, 31 May 2007

2007-05-31T11:02:32Z

← Older revision		Revision as of 13:02, 31 May 2007
Line 5:		Line 5:
	==References==		==References==
	#[http://dx.doi.org/10.1080/00268978700101491 Athanassios Panagiotopoulos "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Molecular Physics '''61''' pp. 813-826 (1987)]		#[http://dx.doi.org/10.1080/00268978700101491 Athanassios Panagiotopoulos "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble", Molecular Physics '''61''' pp. 813-826 (1987)]
			[[category: Monte Carlo]]
	[[category: Computer simulation techniques]]		[[category: Computer simulation techniques]]