A General Multiscale Pair Interaction Potential Model

Vol.
7, 2022-14
A General Multiscale Pair Interaction Potential Model
Hugo Hernandez
ForsChem Research, 050030 Medellin, Colombia
hugo.hernandez@forschem.org
doi: 10.13140/RG.2.2.18525.90088
Abstract
A general empirical model for describing interaction potential energies between two bodies at
different scales is presented. The model considers a general non-linear model as a function of
the ratio between the distance of the centers of mass of the bodies and the distance of close
contact of the bodies in the axis of interaction. If such distance ratio is large, the interaction
potential becomes negligible. If the distance ratio is close to 1, a repulsive potential becomes
dominant. One or more mechanical equilibrium points can be observed depending on the
different types and ranges of interaction forces considered in the model. The model is not
intended to provide a mechanistic interpretation of interaction forces and potential energy, but
rather a simple mathematical representation of the multiscale complexity of the interaction
between two composite bodies (necessarily involving all individual pair interactions between
their components). It is also shown that the most commonly used pair interaction models are
particular cases of the general model presented in this report.
Keywords
Attraction, Empirical Model, Equilibrium, Interaction Forces, Inverse-square Law, Laurent

Series, Multi-scale, Pair Interaction, Potential Energy, Repulsion
1. Introduction
Physical systems are characterized by motion and interaction of the different composing
elements. Motion simply consists in the relative change in the position of the elements over
time. The relative change in the position of an element can be considered in general to be
nonlinear with respect to time. However, it is possible to approximate such nonlinear behavior
using a series expansion approximation as follows [1]:
Cite as: Hernandez, H. (2022). A General Multiscale Pair Interaction Potential Model. ForsChem
Research Reports, 7, 2022-14, 1 - 25. doi: 10.13140/RG.2.2.18525.90088. Publication Date: 13/09/2022.
A General Multiscale Pair
Interaction Potential Model
Hugo Hernandez
ForsChem Research
( ) ( )
( ) ∑ |
( ) ( )
| ( ) | |
( ) ( ) ( )
| | |
( )
|
(1.1)
where ( ) is the three-dimensional vector describing the relative position of an element with
respect to a reference point in space at time , is the current time, is an initial or reference
time considered, and the derivatives of the position are the instantaneous velocity ( ( ) ),
instantaneous acceleration ( ( ) ), instantaneous jolt ( ( ) ), etc.
Newton’s first law of motion states that [2]: “An object moves with a velocity that is constant in
magnitude and direction unless a nonzero net force acts on it.” In other words, the first law
states that in the absence of interactions, a body will keep its inertial motion which is
characterized by:
(1.2)
The interaction force can then be interpreted as a disturbance of inertial motion, causing Eq.
(1.2) to become invalid. The simplest, more general representation of non-inertial motion is:
(1.3)
Newton’s second law relates motion and interaction by defining force as follows [2]: “The
acceleration of an object is directly proportional to the net force acting on it and inversely
proportional to its mass.” Mathematically, Newton’s second law is:
( )
(1.4)
where is the net force acting on the body of mass at time .
13/09/2022 ForsChem Research Reports Vol. 7, 2022-14

10.13140/RG.2.2.18525.90088 www.forschem.org (2 / 25)
Hugo Hernandez
ForsChem Research
Notice that Newton’s first law is a consequence of the second law, because a non-zero net
force results in non-zero acceleration, which is the condition for non-inertial motion given in Eq.
(1.3). Newton’s definition of the net force is simply a mathematical model or representation of
non-inertial motion. By means of this model we assume that certain physical entities denoted
as forces exist and that they are the cause of non-inertial motion. However, this may not
necessarily be true.
In addition, Newton’s second law naturally gives rise to the principle of conservation of
mechanical energy ( ), simply by integrating Eq. (1.4) with respect to position, and using the
definition of instantaneous velocity [1]:
( ) ( ) ( )
∫ ( ) ∫ ∫
( ) ( ) ( )
(1.5)
The last integral is denoted as the change in kinetic energy ( ), whereas the first integral is
the negative change in net potential energy ( ). Therefore:
(1.6)
Notice that energy is an arbitrary mathematical concept rather than a true physical entity.
( )
Now, since ∫ ( )
, the net potential energy can be related to the net force as follows:
(1.7)
Newton’s third law of motion provides an additional important assumption about the
interaction of bodies [2]: “If object 1 and object 2 interact, the force exerted by object 1 on
object 2 is equal in magnitude but opposite in direction to the force exerted by object 2 on
object 1.” Mathematically:
(1.8)
Integrating Eq. (1.8) over time yields the equation for the conservation of linear momentum [1].
Replacing Eq. (1.7) in Eq. (1.8) results in:

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(1.9)
where is the potential energy associated to the force and is the potential energy
associated to the force . is the position of object 2 relative to object 1, and is the
position of object 1 relative to object 2. Since , then we can conclude that:
(1.10)
This means that the interaction energy is unique for a pair of bodies, regardless of the frame of
reference considered.
Furthermore, from Eq. (1.7) we may obtain:
(1.11)
(1.12)
Thus, the relative acceleration between the objects becomes:
( )
(1.13)
Rearranging Eq. (1.13) yields:
( )
(1.14)
which represents the mechanical energy conservation of the two bodies, considering that the
relative kinetic energy between the objects is:
( )
(1.15)
Eq. (1.11) and (1.12) can also be expressed alternatively using Eq. (1.7) as follows:
(1.16)

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(1.17)
where and are the net potential energies of bodies and respectively. Notice that the
net potential energies depend on the inertial frame of reference considered. Thus, the
interaction energy is perceived to be distributed between each interacting body according to:
(1.18)
(1.19)
noticing that
(1.20)
Such distribution is only apparent as it depends on the particular frame of reference

considered. However, the pair interaction potential energy remains unchanged.
2. General Interaction Pair Potential Model
2.1. Model Formulation
From the observation of real bodies, it can be concluded that interaction forces, and therefore,
interaction potentials, are functions of the relative position between the bodies. Let us
consider two different magnets as an example. If the magnets are placed far enough from each
other, no interaction is observed (they remain in inertial motion). However, at closer distances
either an attractive or repulsive force is clearly evidenced. The magnitude of the interaction
seems to increase as the distance between the magnets decreases. If the interaction between
magnets is attractive, we can also observe that at some point the net force between magnets
becomes zero (reaching inertial motion), clearly indicating that a strong repulsive force must
emerge at even shorter distances.
Thus, a general representation of the effect of relative position on the net interaction potential
can be obtained using a Taylor series expansion about :
( ) ( )
( ) ∑ |
(2.1)

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ForsChem Research
where ‖ ‖ is the relative distance between the centers of mass of objects 1 and 2, and
is an arbitrary reference relative position. Let us arbitrarily assume that represents the
“contact” distance between the bodies, corresponding to the sum of the original § sizes ( ) of
the objects in the direction of their interaction. Thus,
(2.2)
In addition, let us consider the series expansion in terms of the dimensionless distance .
Then, Eq. (2.1) becomes:
( )
( ) ∑( | )( ) ∑ ( )
(2.3)
where are constant coefficients representing:
( )
|
(2.4)
The practical determination of the coefficients for the particular interaction between two
bodies requires truncating Eq. (2.3) at some arbitrary power resulting in the following
approximation:
( ) ∑ ( )
(2.5)
Now, let us consider the two basic features of the interaction between bodies:
 The interaction force approaches zero for . This means that ( ) is

a constant.
 The interaction force for must be strongly repulsive. This means ( )
for .
The first condition is valid as long as Eq. (2.5) guarantees convergence. The second condition
requires .
§
Original means in this case that the size is determined in the absence of significant interaction between
the bodies.

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While it is possible to include constraints during the determination of the coefficients , an

alternative approach is modifying Eq. (2.5) and using the following mathematical structure
(closely resembling a Laurent series approximation about infinity):
∑ ( ) ∑ ( )
( )
( ) ( )
(2.6)
where is a measure of the steepness of the contact-range repulsion between the

bodies, are arbitrary coefficients (not described by Eq. 2.4), and the coefficients are
obtained from and the binomial expansion of ( ) .
The expansion is truncated at in order to fulfill the first of the above conditions
as follows:
∑ ( )
( ) ( )
(2.7)
and the first term is represented as a square ( ) in order to fulfill the second condition since:
( )
(2.8)
and
∑ ( )
( ) ( )
(2.9)
Thus, it is impossible for two bodies to reach the exact same position of their centers of mass
( ). This is consistent with the law of impenetrability saying that “two bodies cannot be in
the same place at the same time” [3].
2.2. Mechanical Equilibrium
Considering the model presented in Eq. (2.6), the pair of bodies will be at mechanical
equilibrium when:

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ForsChem Research
∑ ( ) ( )
( )
(2.10)
where is the magnitude of the interaction force between the bodies. The direction of the
interaction force vectors and will be given by the relative position vectors and ,
respectively. Thus, if then the bodies attract each other. If then the bodies
repel each other.
A first solution to Eq. (2.10) is obtained for , when there is no interaction between the
bodies. Additional solutions (if any) are found by solving the polynomial:
∑( ) ( )
(2.11)
Different methods can be found in the literature for solving this problem [4]. In general, if the
net force acting between the bodies is always repulsive, no additional solutions are found. On
the other hand, if the net force between the bodies is attractive at certain distances, then
additional conditions for mechanical equilibrium emerge. In this case, one or more potential
wells (local minima in interaction potential) are observed. If multiple potential wells appear,
then one or more potential hills (local maxima in interaction potential) are observed. Both
potential wells and potential hills represent mechanical equilibrium conditions. Potential wells
are stable equilibrium conditions, whereas potential hills are unstable equilibrium conditions.
The case where represents a neutral equilibrium condition.
It is possible to determine the type of equilibrium obtained by evaluating the second derivative
of the potential function:
( ) ∑ ( )( ) ( )
( )
(2.12)
If , a potential well (stable equilibrium) is obtained. If , a potential hill
(unstable equilibrium) results. Finally, a value corresponds to either a flat, neutral

equilibrium condition or an inflection point.

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2.3. Closest Distance between Bodies
The minimum distance between the bodies that can be obtained during an interaction will
depend on the relative kinetic energy of the bodies before the interaction:
( ) ( )
( ) ( )
(2.13)
The total energy of the interacting pair at a relative distance is a constant given by
(integrating Eq. 1.15):
( ) ( ) ( ) ( )
(2.14)
since ( ) . Thus, Eq. (2.14) can be rearranged to yield:
( ) ( ) ( )
(2.15)
The closest distance between the bodies will correspond to the position where ( ) ,
corresponding to an interaction potential value of:
( ) ( )
(2.16)
Thus, the closest distance between the bodies ( ) can be found by solving:
∑ ( )
( )
( )
(2.17)
or equivalently,
( )( ) ∑ ( )
(2.18)
Of course, Eq. (2.18) may result in multiple solutions. Since we are assuming that the bodies are
approaching from , then the closest possible distance will be given by the largest value
found as a solution to the polynomial given in Eq. (2.18).

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3. Comparison with Common Interaction Models
The general validity of the model given in Eq. (2.6) is illustrated in this Section considering the
most common models of the potential interaction energy between a pair of bodies. Most of
these models are usually employed for representing intermolecular interaction potential
energies.
3.1. Hard-sphere Interaction Model
The simplest potential interaction model is the hard-sphere model, commonly used for
representing the impenetrability of ideal gas molecules. The hard-sphere interaction potential
model (or step potential [5]) is given by:
( ) {
(3.1)
Although Eq. (3.1) represents a discontinuous function, it can be approximated by model (2.6)
when , (for to ), and :
( )
( )
(3.2)
Figure 1 shows a comparison of Eq. (3.1) and Eq. (3.2) assuming as an example and
. A very good representation of the hard-sphere model can be obtained, with the
advantage of being a continuous model (allowing for example, the determination of
interaction forces using derivatives).
Figure 1. Representation of the Hard-sphere model (Eq. 3.1, solid blue line) using the general
model (Eq. 3.2, dotted green line) with and . Left plot: Potential energy
values up to . Right plot: Potential energy values up to .

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3.2. Long-range Interaction Models
Long-range interactions, at the macroscopic scale, are usually modeled considering a potential
energy inversely proportional to the distance between centers of mass of the bodies
(corresponding to interaction forces inversely proportional to the squared distance also known
as “inverse-square law”). This is the case of long-range interaction models such as Coulomb’s
law of electrostatic interaction [6], or Newton’s law of gravitational interaction [7]. Typically,
the long-range interaction model can be expressed mathematically as follows:
( )
(3.3)
where is a constant, and is a particular property of body (such as mass or electric
charge).
Eq. (3.3) is only valid for long-range or macroscopic interactions as it neglects the short-range
impenetrability repulsion interaction. These two interactions at different scales can be
considered in the single general model (2.6) as follows:
( )
( )
( ) ( )
(3.4)
In the short-range scale ( ) we have :
( )
( )
(3.5)
While in the long-range scale ( ) we obtain Eq. (3.3):
( )
(3.6)
Figure 2 illustrates the behavior of Eq. (3.4) assuming hard-sphere impenetrability compared to
a pure long-range attractive interaction model (Eq. 3.3). In this example, for values of larger
than , the interaction potentials in both models are inversely proportional to the distance
between the bodies. The difference is only evidenced at short range distances ( )
where impenetrability repulsion forces dominate in the multi-scale model (3.4). Notice that the
inverse-square law model predicts a strong increase in attractive forces upon contact, resulting
in a physically-impossible situation in the absence of short-range repulsion.

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Figure 2. Representation of a long-range attractive model (Eq. 3.3, solid blue line) using the
general multi-scale model (Eq. 3.4, dotted green line). Left plot: Long-range interaction (up to
). Right plot: Short-range interaction (up to ). Parameters used:
, and .
3.3. Non-ideal Sutherland Interaction Model
Sutherland [8] proposed in 1893 a pair potential interaction model for non-ideal gases,
extending the (short-range) hard-sphere model by incorporating medium-range attractive
forces as follows:
( ) {
( )
(3.7)
where and are positive constants. represents the depth of the potential well, and
represents the behavior of the attractive potential with distance and is usually considered to
have a value of .
Proceeding similarly, the Sutherland model can be represented using the general multi-scale
model (Eq. 2.6) as follows:
( )
( )
( )
(3.8)
Notice that for , the multi-scale model (3.4) is obtained (of course, here we are assuming
).

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3.4. Soft-sphere, Mie and Lennard-Jones Interaction Models
As it was mentioned earlier, the hard-sphere model is a discontinuous, non-derivable model,

resulting in mathematical and numerical difficulties. As an alternative, the soft-sphere model of
repulsion is [9,10]:
( ) ( )
(3.9)
where is a positive parameter representing the potential energy upon contact (at ),
and is a positive, non-zero parameter indicating the “hardness” of the repulsion. Clearly, Eq.
(3.9) is equivalent to Eq. (2.6) when and (for to ).
In 1903, Gustav Mie [11] combined the soft-sphere repulsion potential model (Eq. 3.9) with the
attractive component of Sutherland’s potential model (Eq. 3.7) resulting in the following
general pair interaction model:
( ) ( )( ) [( ) ( ) ]
(3.10)
where is the depth of the potential well, and and are positive constants describing the
effect of the repulsive and attractive potentials, such that .
The Mie potential model can be represented by the general multi-scale model (Eq. 2.6) by
setting ( )( ) , , and for { }.
Perhaps the most common model of intermolecular pair potential energy is the Lennard-Jones
model [12], which is a particular case of the Mie model where and :
( ) [( ) ( ) ]
(3.11)
3.5. Exponential Repulsion Models
Born and Mayer [13] proposed using a general exponential decay function for describing the
soft repulsion potential at short ranges, as follows:
( ) ( )
(3.12)

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where and are positive parameters. represents the potential energy upon contact
( ), quantifies the strength or “hardness” of the repulsion, and is the contact
**
distance .
Eq. (3.12) can be approximated by a Taylor series expansion about as follows:
( )
( ) ∑ ( )
(3.13)
Truncating after the linear term we obtain:
( ) ( ) ( ) ( )
(3.14)
On the other hand, the soft-sphere model (Eq. 3.9) and the general multiscale model (Eq. 2.6)
can be approximated by the Taylor series expansion about by:
∏ ( )
( ) ∑ ( )
(3.15)
The corresponding linear approximation will be:
( ) ( ) ( ) ( )
(3.16)
By comparing Eq. (3.14) and (3.16) we may conclude that at close contact ( ), both
approaches are identical as long as:
(3.17)
(3.18)
Figure 3 illustrates the similitude between the soft-sphere model and the Born-Mayer
exponential repulsion model for , and .
**
For , the Born-Mayer model can be approximated by: ( ) ,
which is an alternative expression commonly found in the literature.

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Figure 3. Graphical comparison between the Born-Mayer exponential repulsive model (Eq. 3.12,
solid blue line) and the soft-sphere repulsive model (Eq. 3.9, dotted green line). Parameters
used: , and . Left plot: Original scale of the potential energy.
Right plot: Logarithmic scale of the potential energy.
The Born-Mayer repulsive potential can be used considering other types of forces
(electrostatic, dipole-dipole and dipole-quadripole interactions) resulting in the Born-Mayer-
Huggins potential model [14]:
( ) ( )
(3.19)
where and are positive parameters, is the electric charge of body , and is the vacuum
permittivity.
Notice that the general multi-scale model (Eq. 2.6) can be used to approximate the Born-
Mayer-Huggins potential considering: , , , ,
, and for all other terms.
A particular case of the Born-Mayer-Huggins potential where and is the

Buckingham potential model [15].
Morse [16] also considered an exponential decay function for modeling the repulsive potential,
and in addition, used another exponential decay function for representing the attractive
potential. The resulting Morse potential is (using the same notation of the Born-Mayer-Huggins
model):
( ) ( )
( )
(3.20)

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By considering the general multi-scale model (Eq. 2.6) as an approximation at , and by

setting again , , then we obtain , , and for all
other terms. Figure 4 presents a comparison between the Morse potential model and the
general multi-scale model for , and .
Figure 4. Graphical comparison between the Morse potential model (Eq. 3.20, solid blue line)
and the general multi-scale potential model (Eq. 2.6, dotted green line). Parameters used:
, , .
3.6. Harmonic Potential
The interaction potential about a non-neutral equilibrium position (potential well or potential
hill) is usually described using a harmonic potential model:
( ) ( ( ) ) √ √
(3.21)
where is the depth of the potential well or height of the potential hill, is the
equilibrium distance, and is a positive steepness parameter. The positive sign is used for
potential wells, and the negative for potential hills.
The validity of this model is limited only to distances close to the equilibrium distance
( √ ). Otherwise, for we would obtain an unfeasible infinite interaction

potential.
The harmonic potential can be derived from the Taylor series approximation about the
equilibrium distance of any interaction potential model by truncating after the square power.
In general, the series approximation would be:

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( ) ( )
( ) ( ) ( ) ( )
(3.22)
Let us recall that at equilibrium (from Eq. 2.10):
( )
(3.23)
Thus, Eq. (3.22) becomes:
( )
( ) ( ) ( )( )
(3.24)
which corresponds to the harmonic potential model by considering:
| ( )|
(3.25)
( )
| |
(3.26)
Figure 5 shows a comparison between the Lennard-Jones model (Eq. 3.11) and the
corresponding harmonic potential (Eq. 3.21) using the relations given in Eq. (3.25) and (3.26). As
it can be seen, the harmonic potential can be considered a valid approximation only for a very
limited range around the equilibrium distance.
Figure 5. Graphical comparison between the Lennard-Jones potential model (Eq. 3.11, solid blue
line) and the harmonic potential model (Eq. 3.21, dotted green line).

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4. Multiscale Nature of the Model
In the previous Section, it was shown that many common interaction potential models can be
represented by the general multi-scale model given in Eq. (2.6). There are many other
additional interaction models that are particular cases of Eq. (2.6), and there are also many
other potential models with a different functionality that can be approximated by Eq. (2.6). In
this Section, the multiscale nature of the proposed model will be illustrated from different
points of view.
4.1. Interaction Range
The model proposed has been denoted as a multiscale model because each term in the
numerator represents the interaction between the bodies at different ranges or scales. We
have seen that the term represents the short-range interaction (close contact), whereas the
term represents the longest-range interaction. All intermediate terms represent effects
at different ranges.
Let us represent Eq. (2.6) using the alternative (Laurent-series-like) form:
( ) ( ) ∑ ( )
(4.1)
Now, let us consider that each term describes a different type of interaction :
( )
(4.2)
or using a logarithm transformation:
( )
(4.3)
showing that the range of the interaction increases as decreases. This effect is
illustrated in Figure 6 showing the relative effect of each term in the interaction model with
respect to ( ) considering (for ), and . Of course, the
particular values of will also have a strong influence on the relative importance of each
term. For this reason all coefficients were set identical for a fair comparison.

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Figure 6. Relative effect of each term in the general interaction model (Eq. 2.6) as a
function of relative distance . Parameters used: , .
The relative effect of each term changes with distance, resulting in a particular position where
such individual effect is maximal. Figure 7 summarizes the position of these maxima for the
different interaction terms, clearly showing an increase in the range of action as the index
decreases. The actual range of each term will be influenced by the individual coefficients
and by the repulsion power .
Figure 7. Location of maxima in relative interaction for the different terms in the general
interaction model (Eq. 2.6). Parameters used: , . .
4.2. Body Shape Effect
In a previous report [17] it was shown that the interaction potential involving composite bodies
may be anisotropic. Thus, the shape of a body also has an important effect on the behavior of
the interaction potential in a given direction.

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For example, let us consider the interaction between a homogenous rod-like object and a small
sphere, as illustrated in Figure 8.
Figure 8. Attractive forces between a homogeneous rod-like body and a small spherical body
with negligible size.
Assuming that the attractive force between the individual components of the bodies follows
the inverse square law, the net attractive potential ( ) will be given by the following
expression:
( )
∫ ( ) ∫
( ) ( )
( )
(4.4)
where is an interaction constant, and are interacting properties of the bodies,

is the length of body , is the distance between the centers of mass of the bodies, and is
the relative position of each element in body with respect to its center of mass.
Notice that even when the original interaction potential was only reciprocal to the distance
between the centers of mass of the components, the interaction potential is a logarithmic
function involving both the distance between the centers of mass of the bodies and the length
of body . Also notice that Eq. (4.4) can be approximated by the following long-range Laurent
series expansion:
(( ) ( ) ( ) ( ) )
(4.5)
where also represents the contact distance between bodies and .
The soft-sphere impenetrability repulsive interaction term (Eq. 3.9) can be added to Eq. (4.5)
giving the structure of the general multiscale model (2.6). Also notice that for , the
original inverse law is obtained:

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(( )( ) )
(4.6)
Figure 9 shows a comparison between Eq. (4.4), Eq. (4.5) and (4.6) considering: ,
and .
Figure 9. Absolute attractive potential as a function of relative distance for the system depicted
in Figure 8. Solid blue line: Exact solution (Eq. 4.4). Dashed green line: Laurent series
approximation (Eq. 4.5). Dotted red line: Original long-range model (Eq. 4.6). Parameters:
, .
The Laurent series approximation fits better the exact solution of the interaction potential than
the long-range model. The fit of Laurent series improves by increasing the number of terms
considered. However, the absolute power of the short-range repulsive potential ( ) must
always be greater than the maximum absolute power of the Laurent series approximation
considered. On the other hand, the long-range model deviates significantly as the bodies
approach each other, as might be expected.
The general model (2.6) can also be obtained using a similar procedure for different interaction
potentials between components, and for different body shapes.
4.3. Body Rotation Effect
The macroscopic anisotropy of the interaction potential between two bodies diminishes when
one or both bodies rotate with a period much smaller than the characteristic time scale of their
interaction. Using the ergodic transformation [18] we obtain:
( ( )) ∫ ( )
(4.7)

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where is the overall period of rotation.
Let us consider again the system presented in Figure 8, but in this case, the rod rotates about
its center of mass in the same plane shown. The interaction potential as a function of the rod
angle ( ) (where is the condition illustrated in Figure 8) is:
( )
( ) ∫
√( ) ( )
√ ( ) ( ) ( )
√ ( ) ( ) ( )
( )
(4.8)
and since , then Eq. (4.7) can be expressed as follows:
( ( )) ∫ ( )
(4.9)
Unfortunately the analytical solution of Eq. (4.9) is not straightforward, and therefore, a
numerical solution was obtained (considering , ), which is presented in
Figure 10.
Figure 10. Absolute average attractive potential | ( ( ))| as a function of

relative distance for the system depicted in Figure 8 considering fast rotation. Solid blue line:
Numerical integration of Eq. (4.9). Dashed green line: Laurent series approximation (Eq. 4.10).
Dotted red line: Original long-range model (Eq. 4.6). Parameters: , .

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Also included are the corresponding Laurent series approximation (obtained by numerical
optimization and presented as Eq. 4.10) and the long-range model (Eq. 4.6).
( ( ))
(( ) ( ) ( ) ( )
( ) ( ) )
(4.10)
Again, the long-range model is seen to deviate significantly at short distances. The general
multiscale model structure, on the other hand, allows a good description of interaction
potential energies at all ranges considered.
5. Conclusion
A general multiscale model is presented for describing the dependence of pair interaction
energy potentials on the distance between the centers of mass of the interacting bodies (Eq.
2.6):
∑ ( )
( )
( )
(5.1)
where ( ) represents arbitrary constant parameters and is a positive integer.
The model is considered a multiscale model because each term has a different range or scale of
action. This model also guarantees that:
 The interaction force approaches zero for .

 The interaction force for is strongly repulsive (impenetrability).
Model (5.1) can be alternatively expressed as (Eq. 4.1):
( ) ( ) ∑ ( )
(5.2)

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resembling a truncated Laurent series approximation about infinity. This property allows
approximating any interaction model using Eq. (5.2). This is particularly useful for complex
situations, such as many-body interactions, composite bodies, anisotropic systems, etc.
Also, common interaction models can be represented by the general multiscale model (5.1),
including (but not limited to) the following models: Hard-sphere, soft-sphere, Mie model,
Lennard-Jones model, Sutherland model, “inverse-square law” models, and exponential models
(Born-Mayer-Huggins, Morse, etc.).
Acknowledgment and Disclaimer
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scientific research, based on the best scientific knowledge available to the author(s). The main purpose
of this publication is the open sharing of scientific knowledge. Any mistake, omission, error or inaccuracy
published, if any, is completely unintentional.
This research did not receive any specific grant from funding agencies in the public, commercial, or not-
for-profit sectors.
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4.0). Anyone is free to share (copy and redistribute the material in any medium or format) or adapt
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References
[1] Hernandez, H. (2017). A Mathematical Reflection on the Origin of the Laws of Conservation of
Energy and Momentum. ForsChem Research Reports, 2, 2017-1, 1-17. doi:
10.13140/RG.2.2.28312.60167.
[2] Serway, R. A., Vuille, C., & Hughes, J. (2018). College Physics. 11th Edition. Cengage Learning, Boston.
Part 1. Topic 4. Section 4.2: Newton’s Laws of Motion. pp. 82-92.
https://www.cengage.com/c/college-physics-11e-serway/9781305952300.
[3] Gaukroger, S. (1982). The metaphysics of impenetrability: Euler's conception of force. The British
Journal for the History of Science, 15 (2), 132-154. doi: 10.1017/S0007087400019142.
[4] Sendov, B., Andreev, A., & Kjurkchiev, N. (1994). Numerical solution of polynomial equations.
Handbook of Numerical Analysis, 3, 625-778. doi: 10.1016/S1570-8659(05)80019-5.
[5] Rapaport, D. C. (2004). The Art of Molecular Dynamics Simulation. Second Edition. Cambridge
University Press. Cambridge. Chapter 14. pp. 391-417. http://www.cambridge.org/9780521825689.

Hugo Hernandez
ForsChem Research
[6] Coulomb, C. A. (1785). Premier mémoire sur l’électricité et le magnétisme. Histoire de l’Académie
Royale des Sciences (Imprimerie Royale), 569-577. https://www.academie-
sciences.fr/pdf/dossiers/Coulomb/Coulomb_pdf/Mem1785_p569.pdf.
[7] Newton, I. (author), Cohen, I. B., Whitman, A. M., & Budenz, J. (translators). (1999). The Principia:
Mathematical Principles of Natural Philosophy; preceded by a guide to Newton’s Principia by
Cohen, I. B. University of California Press. http://www.jstor.org/stable/10.1525/j.ctt9qh28z.
[8] Sutherland, W. (1893). LII. The viscosity of gases and molecular force. The London, Edinburgh, and
Dublin Philosophical Magazine and Journal of Science, 36 (223), 507-531. doi:
10.1080/14786449308620508.
[9] Hoover, W. G., Ross, M., Johnson, K. W., Henderson, D., Barker, J. A., & Brown, B. C. (1970). Soft‐
sphere equation of state. The Journal of Chemical Physics, 52 (10), 4931-4941. doi: 10.1063/1.1672728.
[10] Heyes, D. M., Clarke, S. M., & Brańka, A. C. (2009). Soft-sphere soft glasses. The Journal of Chemical
Physics, 131 (20), 204506. doi: 10.1063/1.3266845.
[11] Mie, G. (1903). Zur kinetischen Theorie der einatomigen Körper. Annalen der Physik, 316 (8), 657-
697. doi: 10.1002/andp.19033160802.
[12] Lennard-Jones, J. E. (1931). Cohesion. Proceedings of the Physical Society, 43 (5), 461-482. doi:
10.1088/0959-5309/43/5/301.
[13] Born, M., & Mayer, J. E. (1932). Zur Gittertheorie der Ionenkristalle. Zeitschrift für Physik, 75 (1-2), 1-
18. doi: 10.1007/BF01340511.
[14] Huggins, M. L., & Mayer, J. E. (1933). Interatomic distances in crystals of the alkali halides. The
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A General Multiscale Pair Interaction Potential Model

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A General Multiscale Pair Interaction Potential Model

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Vol.

A General Multiscale Pair Interaction Potential Model

Attraction, Empirical Model, Equilibrium, Interaction Forces, Inverse-square Law, Laurent

instantaneous acceleration ( ( ) ), instantaneous jolt ( ( ) ), etc.

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Replacing Eq. (1.7) in Eq. (1.8) results in:

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Furthermore, from Eq. (1.7) we may obtain:

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Such distribution is only apparent as it depends on the particular frame of reference

2. General Interaction Pair Potential Model

2.1. Model Formulation

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 The interaction force approaches zero for . This means that ( ) is

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While it is possible to include constraints during the determination of the coefficients , an

where is a measure of the steepness of the contact-range repulsion between the

2.2. Mechanical Equilibrium

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If , a potential well (stable equilibrium) is obtained. If , a potential hill

(unstable equilibrium) results. Finally, a value corresponds to either a flat, neutral

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2.3. Closest Distance between Bodies

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3. Comparison with Common Interaction Models

3.1. Hard-sphere Interaction Model

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3.2. Long-range Interaction Models

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3.3. Non-ideal Sutherland Interaction Model

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3.4. Soft-sphere, Mie and Lennard-Jones Interaction Models

As it was mentioned earlier, the hard-sphere model is a discontinuous, non-derivable model,

setting ( )( ) , , and for { }.

3.5. Exponential Repulsion Models

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Eq. (3.12) can be approximated by a Taylor series expansion about as follows:

Truncating after the linear term we obtain:

The corresponding linear approximation will be:

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, and for all other terms.

A particular case of the Born-Mayer-Huggins potential where and is the

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By considering the general multi-scale model (Eq. 2.6) as an approximation at , and by

3.6. Harmonic Potential

( √ ). Otherwise, for we would obtain an unfeasible infinite interaction

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4. Multiscale Nature of the Model

4.1. Interaction Range

Let us represent Eq. (2.6) using the alternative (Laurent-series-like) form:

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4.2. Body Shape Effect

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where is an interaction constant, and are interacting properties of the bodies,

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4.3. Body Rotation Effect

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where is the overall period of rotation.

Figure 10. Absolute average attractive potential | ( ( ))| as a function of

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where ( ) represents arbitrary constant parameters and is a positive integer.

 The interaction force approaches zero for .

Model (5.1) can be alternatively expressed as (Eq. 4.1):