Bond fluctuation model - Revision history

Carl McBride: Added an internal link.

2008-12-05T12:01:57Z

Added an internal link.

← Older revision		Revision as of 14:01, 5 December 2008
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	[[Image:BFM 1.png\|thumb\|right]]		[[Image:BFM 1.png\|thumb\|right]]

	This model exhibits some advantages with respect to more conventional representations of the polymer in a lattice, such as fixed-bond self-avoiding walk chains on a simple cubic or [[tetrahedral lattice]]:		This model exhibits some advantages with respect to more conventional representations of the polymer in a lattice, such as fixed-bond [[Self-avoiding walk model \|self-avoiding walk]] chains on a simple cubic or [[tetrahedral lattice]]:
	*It is somehow more consistent with the theoretical description of the chain through Gaussianly distributed statistical segments. This description has been employed in the past to obtain useful analytical expression for equilibrium properties and its dynamical version corresponds to the [[Rouse model]].		*It is somehow more consistent with the theoretical description of the chain through Gaussianly distributed statistical segments. This description has been employed in the past to obtain useful analytical expression for equilibrium properties and its dynamical version corresponds to the [[Rouse model]].
	*A variety of bond lengths alleviate the restrictions due to the lattice constraints and, therefore, the model is more similar to the continuum ~~behavior~~.		*A variety of bond lengths alleviate the restrictions due to the lattice constraints and, therefore, the model is more similar to the continuum behaviour.
	*It is possible to perform simulations by using a single type elementary bead jumps. A bead jump is a simple translation of the bead to one of the six contiguous lattice units along the x, y or z axis.This is a difference with respect to the simple cubic lattice model where a combination of bent and crankshaft elementary moves involving two or three beads has to be used as the simplest local level. The implication is that one can generate dynamic trajectories with the bond fluctuation model by using a simple and natural type of bead jumps, which intuitively resembles the stochastic ~~behavior~~ of [[Brownian motion \| Brownian particles]].		*It is possible to perform simulations by using a single type elementary bead jumps. A bead jump is a simple translation of the bead to one of the six contiguous lattice units along the x, y or z axis.This is a difference with respect to the simple cubic lattice model where a combination of bent and crankshaft elementary moves involving two or three beads has to be used as the simplest local level. The implication is that one can generate dynamic trajectories with the bond fluctuation model by using a simple and natural type of bead jumps, which intuitively resembles the stochastic behaviour of [[Brownian motion \| Brownian particles]].
	* The elementary jump moves can directly used in polymers with branch points ([[Star polymers \|stars]], [[Polymer combs \| combs]], [[dendrimers]]).		* The elementary jump moves can directly used in polymers with branch points ([[Star polymers \|stars]], [[Polymer combs \| combs]], [[dendrimers]]).
	==References==		==References==

Carl McBride: /* References */ Changed order of references.

2008-07-04T10:38:03Z

References: Changed order of references.

← Older revision		Revision as of 12:38, 4 July 2008
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	* The elementary jump moves can directly used in polymers with branch points ([[Star polymers \|stars]], [[Polymer combs \| combs]], [[dendrimers]]).		* The elementary jump moves can directly used in polymers with branch points ([[Star polymers \|stars]], [[Polymer combs \| combs]], [[dendrimers]]).
	==References==		==References==
			#[http://dx.doi.org/10.1021/ma00187a030 I. Carmesin and Kurt Kremer "The bond fluctuation method: a new effective algorithm for the dynamics of polymers in all spatial dimensions", Macromolecules pp. 2819 - 2823 (1988)]
			#[http://www.oup.com/uk/catalogue/?ci=9780195094381 K. Binder (ed.) “Monte Carlo and Molecular Dynamics Simulations in Polymer Science”, Oxford University Press (1995)]
	[[Category: Models]]		[[Category: Models]]

	~~#[http://www.oup.com/uk/catalogue/?ci=9780195094381 K. Binder (ed.) “Monte Carlo and Molecular Dynamics Simulations in Polymer Science”, Oxford University Press (1995)]~~
	#[http://dx.doi.org/10.1021/ma00187a030 I. Carmesin and Kurt Kremer "The bond fluctuation method: a new effective algorithm for the dynamics of polymers in all spatial dimensions", Macromolecules pp. 2819 - 2823 (1988)]

Carl McBride at 10:47, 12 June 2007

2007-06-12T10:47:20Z

← Older revision		Revision as of 12:47, 12 June 2007
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	*It is somehow more consistent with the theoretical description of the chain through Gaussianly distributed statistical segments. This description has been employed in the past to obtain useful analytical expression for equilibrium properties and its dynamical version corresponds to the [[Rouse model]].		*It is somehow more consistent with the theoretical description of the chain through Gaussianly distributed statistical segments. This description has been employed in the past to obtain useful analytical expression for equilibrium properties and its dynamical version corresponds to the [[Rouse model]].
	*A variety of bond lengths alleviate the restrictions due to the lattice constraints and, therefore, the model is more similar to the continuum behavior.		*A variety of bond lengths alleviate the restrictions due to the lattice constraints and, therefore, the model is more similar to the continuum behavior.
	*It is possible to perform simulations by using a single type elementary bead jumps. A bead jump is a simple translation of the bead to one of the six contiguous lattice units along the x, y or z axis.This is a difference with respect to the simple cubic lattice model where a combination of bent and crankshaft elementary moves involving two or three beads has to be used as the simplest local level. The implication is that one can generate dynamic trajectories with the bond fluctuation model by using a simple and natural type of bead jumps, which intuitively resembles the stochastic behavior of [[Brownian particles]].		*It is possible to perform simulations by using a single type elementary bead jumps. A bead jump is a simple translation of the bead to one of the six contiguous lattice units along the x, y or z axis.This is a difference with respect to the simple cubic lattice model where a combination of bent and crankshaft elementary moves involving two or three beads has to be used as the simplest local level. The implication is that one can generate dynamic trajectories with the bond fluctuation model by using a simple and natural type of bead jumps, which intuitively resembles the stochastic behavior of [[Brownian motion \| Brownian particles]].
	* The elementary jump moves can directly used in polymers with branch points ([[stars]], [[combs]], [[dendrimers]]).		* The elementary jump moves can directly used in polymers with branch points ([[Star polymers \|stars]], [[Polymer combs \| combs]], [[dendrimers]]).
	==References==		==References==
	[[Category: Models]]		[[Category: Models]]

Juan at 09:46, 31 May 2007

2007-05-31T09:46:40Z

← Older revision		Revision as of 11:46, 31 May 2007
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	The '''bond fluctuation model''' has been used in the recent past to simulate a great variety of [[Polymers \|polymer]] systems (see Ref.s 1 and 2). It represents 8-site non-overlapping beads placed in a [[Building up a simple cubic lattice \| simple cubic lattice]]. Bonds linking the beads may have lengths ranging between 2 and <math>\sqrt 10</math> lattice length units but bonds vectors of the type (2,2,0) are excluded to avoid bond crossing during the simulation.		The '''bond fluctuation model''' has been used in the recent past to simulate a great variety of [[Polymers \|polymer]] systems (see Ref.s 1 and 2). It represents 8-site non-overlapping beads placed in a [[Building up a simple cubic lattice \| simple cubic lattice]]. Bonds linking the beads may have lengths ranging between 2 and <math>\sqrt 10</math> lattice length units but bonds vectors of the type (2,2,0) are excluded to avoid bond crossing during the simulation.

Juan at 09:40, 31 May 2007

2007-05-31T09:40:30Z

← Older revision		Revision as of 11:40, 31 May 2007
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	Polymers have many interesting mesoscopic properties that can adequately represented through [[Coarse graining \| coarse-grained]] models. [[Models \| Lattice models]] are particularly useful since they employ integer coordinates that can be quickly processed. Another advantage is the possibility of checking the occupancy of the discrete number of sites and store it in an array. Therefore, overlapping between beads can be easily avoided.

	The '''bond fluctuation model''' has been used in the recent past to simulate a great variety of [[Polymers \|polymer]] systems (see Ref.s 1 and 2). It represents 8-site non-overlapping beads placed in a [[Building up a simple cubic lattice \| simple cubic lattice]]. Bonds linking the beads may have lengths ranging between 2 and <math>\sqrt 10</math> lattice length units but bonds vectors of the type (2,2,0) are excluded to avoid bond crossing during the simulation.		The '''bond fluctuation model''' has been used in the recent past to simulate a great variety of [[Polymers \|polymer]] systems (see Ref.s 1 and 2). It represents 8-site non-overlapping beads placed in a [[Building up a simple cubic lattice \| simple cubic lattice]]. Bonds linking the beads may have lengths ranging between 2 and <math>\sqrt 10</math> lattice length units but bonds vectors of the type (2,2,0) are excluded to avoid bond crossing during the simulation.

Juan at 15:45, 30 May 2007

2007-05-30T15:45:40Z

← Older revision		Revision as of 17:45, 30 May 2007
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	The '''bond fluctuation model''' has been used in the recent past to simulate a great variety of [[Polymers \|polymer]] systems (see Ref.s 1 and 2). It represents 8-site non-overlapping beads placed in a [[Building up a simple cubic lattice \| simple cubic lattice]]. Bonds linking the beads may have lengths ranging between 2 and <math>\sqrt 10</math> lattice length units but bonds vectors of the type (2,2,0) are excluded to avoid bond crossing during the simulation.		The '''bond fluctuation model''' has been used in the recent past to simulate a great variety of [[Polymers \|polymer]] systems (see Ref.s 1 and 2). It represents 8-site non-overlapping beads placed in a [[Building up a simple cubic lattice \| simple cubic lattice]]. Bonds linking the beads may have lengths ranging between 2 and <math>\sqrt 10</math> lattice length units but bonds vectors of the type (2,2,0) are excluded to avoid bond crossing during the simulation.

	[[Image:~~fig1.redu~~.png\|thumb\|right]]		[[Image:BFM 1.png\|thumb\|right]]

	This model exhibits some advantages with respect to more conventional representations of the polymer in a lattice, such as fixed-bond self-avoiding walk chains on a simple cubic or [[tetrahedral lattice]]:		This model exhibits some advantages with respect to more conventional representations of the polymer in a lattice, such as fixed-bond self-avoiding walk chains on a simple cubic or [[tetrahedral lattice]]:

62.204.202.244 at 15:29, 30 May 2007

2007-05-30T15:29:35Z

← Older revision		Revision as of 17:29, 30 May 2007
Line 5:		Line 5:
	[[Image:fig1.redu.png\|thumb\|right]]		[[Image:fig1.redu.png\|thumb\|right]]

	This model exhibits some advantages with respect to more conventional representations of the polymer in a lattice, such as ~~the~~ fixed-bond [[self-avoiding walk ~~chain model]]~~ on a simple cubic or [[tetrahedral lattice]]:		This model exhibits some advantages with respect to more conventional representations of the polymer in a lattice, such as fixed-bond self-avoiding walk chains on a simple cubic or [[tetrahedral lattice]]:
	*It is somehow more consistent with the theoretical description of the chain through Gaussianly distributed statistical segments. This description has been employed in the past to obtain useful analytical expression for equilibrium properties and its dynamical version corresponds to the [[Rouse model]].		*It is somehow more consistent with the theoretical description of the chain through Gaussianly distributed statistical segments. This description has been employed in the past to obtain useful analytical expression for equilibrium properties and its dynamical version corresponds to the [[Rouse model]].
	*A variety of bond lengths alleviate the restrictions due to the lattice constraints and, therefore, the model is more similar to the continuum behavior.		*A variety of bond lengths alleviate the restrictions due to the lattice constraints and, therefore, the model is more similar to the continuum behavior.

Juan at 15:21, 30 May 2007

2007-05-30T15:21:03Z

← Older revision		Revision as of 17:21, 30 May 2007
Line 3:		Line 3:
	The '''bond fluctuation model''' has been used in the recent past to simulate a great variety of [[Polymers \|polymer]] systems (see Ref.s 1 and 2). It represents 8-site non-overlapping beads placed in a [[Building up a simple cubic lattice \| simple cubic lattice]]. Bonds linking the beads may have lengths ranging between 2 and <math>\sqrt 10</math> lattice length units but bonds vectors of the type (2,2,0) are excluded to avoid bond crossing during the simulation.		The '''bond fluctuation model''' has been used in the recent past to simulate a great variety of [[Polymers \|polymer]] systems (see Ref.s 1 and 2). It represents 8-site non-overlapping beads placed in a [[Building up a simple cubic lattice \| simple cubic lattice]]. Bonds linking the beads may have lengths ranging between 2 and <math>\sqrt 10</math> lattice length units but bonds vectors of the type (2,2,0) are excluded to avoid bond crossing during the simulation.

	[[Image:fig1.png\|thumb\|right]]		[[Image:fig1.redu.png\|thumb\|right]]


	This model exhibits some advantages with respect to more conventional representations of the polymer in a lattice, such as the fixed-bond [[self-avoiding walk chain model]] on a simple cubic or [[tetrahedral lattice]]:		This model exhibits some advantages with respect to more conventional representations of the polymer in a lattice, such as the fixed-bond [[self-avoiding walk chain model]] on a simple cubic or [[tetrahedral lattice]]:

Juan at 15:08, 30 May 2007

2007-05-30T15:08:28Z

← Older revision		Revision as of 17:08, 30 May 2007
Line 1:		Line 1:
	Polymers have many interesting mesoscopic properties that can adequately represented through [[Coarse graining \| coarse-grained]] models. [[Models \| Lattice models]] are particularly useful since they employ integer coordinates that can be quickly processed. Another advantage is the possibility of checking the occupancy of the discrete number of sites and store it in an array. Therefore, overlapping between beads can be easily avoided.		Polymers have many interesting mesoscopic properties that can adequately represented through [[Coarse graining \| coarse-grained]] models. [[Models \| Lattice models]] are particularly useful since they employ integer coordinates that can be quickly processed. Another advantage is the possibility of checking the occupancy of the discrete number of sites and store it in an array. Therefore, overlapping between beads can be easily avoided.

	The '''bond fluctuation model''' has been used in the recent past to simulate a great variety of [[Polymers \|polymer]] systems (see Ref.s 1 and 2). It represents 8-site non-overlapping beads placed in a [[Building up a simple cubic lattice \| simple cubic lattice]]. Bonds linking the beads may have lengths ranging between 2 and <math>\sqrt 10</math> lattice length units but bonds vectors of the type (2,2,0) are excluded to avoid bond crossing during the simulation.		The '''bond fluctuation model''' has been used in the recent past to simulate a great variety of [[Polymers \|polymer]] systems (see Ref.s 1 and 2). It represents 8-site non-overlapping beads placed in a [[Building up a simple cubic lattice \| simple cubic lattice]]. Bonds linking the beads may have lengths ranging between 2 and <math>\sqrt 10</math> lattice length units but bonds vectors of the type (2,2,0) are excluded to avoid bond crossing during the simulation.

			[[Image:fig1.png\|thumb\|right]]


	This model exhibits some advantages with respect to more conventional representations of the polymer in a lattice, such as the fixed-bond [[self-avoiding walk chain model]] on a simple cubic or [[tetrahedral lattice]]:		This model exhibits some advantages with respect to more conventional representations of the polymer in a lattice, such as the fixed-bond [[self-avoiding walk chain model]] on a simple cubic or [[tetrahedral lattice]]:

Carl McBride at 14:50, 30 May 2007

2007-05-30T14:50:30Z

← Older revision		Revision as of 16:50, 30 May 2007
Line 1:		Line 1:
	Polymers have many interesting mesoscopic properties that can adequately represented through coarse-grained models. Lattice models are particularly useful since they employ integer coordinates that can be quickly processed. Another advantage is the possibility of checking the occupancy of the discrete number of sites and store it in an array. Therefore, overlapping between beads can be easily avoided.		Polymers have many interesting mesoscopic properties that can adequately represented through [[Coarse graining \| coarse-grained]] models. [[Models \| Lattice models]] are particularly useful since they employ integer coordinates that can be quickly processed. Another advantage is the possibility of checking the occupancy of the discrete number of sites and store it in an array. Therefore, overlapping between beads can be easily avoided.

	The '''bond fluctuation model''' has been used in the recent past to simulate a great variety of [[Polymers \|polymer]] systems (see Ref.s 1 and 2). It represents 8-site non-overlapping beads placed in a [[Building up a simple cubic lattice \| simple cubic lattice]]. Bonds linking the beads may have lengths ranging between 2 and <math>\sqrt 10</math> lattice length units but bonds vectors of the type (2,2,0) are excluded to avoid bond crossing during the simulation.		The '''bond fluctuation model''' has been used in the recent past to simulate a great variety of [[Polymers \|polymer]] systems (see Ref.s 1 and 2). It represents 8-site non-overlapping beads placed in a [[Building up a simple cubic lattice \| simple cubic lattice]]. Bonds linking the beads may have lengths ranging between 2 and <math>\sqrt 10</math> lattice length units but bonds vectors of the type (2,2,0) are excluded to avoid bond crossing during the simulation.

	This model exhibits some advantages with respect to more conventional representations of the polymer in a lattice, such as the fixed-bond [[self-avoiding walk chain model]] on a simple cubic or ~~tetrahedrical~~ lattice:		This model exhibits some advantages with respect to more conventional representations of the polymer in a lattice, such as the fixed-bond [[self-avoiding walk chain model]] on a simple cubic or [[tetrahedral lattice]]:
	*It is somehow more consistent with the theoretical description of the chain through Gaussianly distributed statistical segments. This description has been employed in the past to obtain useful analytical expression for equilibrium properties and its dynamical version corresponds to the [[Rouse model]].		*It is somehow more consistent with the theoretical description of the chain through Gaussianly distributed statistical segments. This description has been employed in the past to obtain useful analytical expression for equilibrium properties and its dynamical version corresponds to the [[Rouse model]].
	*A variety of bond lengths alleviate the restrictions due to the lattice constraints and, therefore, the model is more similar to the continuum behavior.		*A variety of bond lengths alleviate the restrictions due to the lattice constraints and, therefore, the model is more similar to the continuum behavior.