OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::ContactAngle1 Class Reference

#include <ContactAngle1.hpp>

Inheritance diagram for OpenMD::ContactAngle1:
OpenMD::SequentialAnalyzer

Public Member Functions

 ContactAngle1 (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, RealType solidZ, RealType dropletRadius)
 
virtual void doFrame (int frame)
 
- Public Member Functions inherited from OpenMD::SequentialAnalyzer
 SequentialAnalyzer (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
virtual ~SequentialAnalyzer ()
 
virtual void doSequence ()
 
void setOutputName (const std::string &filename)
 
const std::string & getOutputFileName () const
 
void setStep (int step)
 
int getStep ()
 
const std::string & getSequenceType () const
 
void setSequenceType (const std::string &type)
 
void setParameterString (const std::string &params)
 

Private Attributes

RealType solidZ_
 
RealType dropletRadius_
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::SequentialAnalyzer
virtual void preSequence ()
 
virtual void postSequence ()
 
virtual void writeSequence ()
 
- Protected Attributes inherited from OpenMD::SequentialAnalyzer
SimInfoinfo_
 
SnapshotcurrentSnapshot_
 
std::string dumpFilename_
 
SelectionManager seleMan1_
 
std::string selectionScript1_
 
SelectionEvaluator evaluator1_
 
SelectionManager seleMan2_
 
std::string selectionScript2_
 
SelectionEvaluator evaluator2_
 
int step_
 
std::string outputFilename_
 
int frame_
 
int storageLayout_
 
std::vector< RealType > times_
 
std::vector< RealType > values_
 
std::string sequenceType_
 
std::string paramString_
 

Detailed Description

Calculates the contact angle of a droplet with a surface using a spherical cap approximation for the droplet. The position of the spherical cap relative to the surface plane is determined by the center-of-mass position of the selection, and this method assumes a uniform density in the droplet. The angle of intersection between the surface of the spherical cap and the plane defines the contact angle, which is related to the center of mass height by:

$ z_\mathrm{cm} = (2)^{-4/3} R_0 \left( \frac{1-\cos\theta}{2+\cos\theta}\right)^{1/3} \frac{3+\cos\theta}{2+\cos\theta} $

where $z_\mathrm{cm}$ is measured relative to the planar surface, and $R_0$ is the radius of the free spherical droplet.

This method was first proposed in:

J. Hautman and M.L. Klein, Phys. Rev. Lett. 67(13), 1763 (1991). DOI: 10.1103/PhysRevLett.67.1763

This Analyzer requires statement of the reference height of the solid surface, solidZ, and $R_0$, the dropletRadius.

Definition at line 76 of file ContactAngle1.hpp.

Constructor & Destructor Documentation

◆ ContactAngle1()

OpenMD::ContactAngle1::ContactAngle1 ( SimInfo info,
const std::string &  filename,
const std::string &  sele1,
const std::string &  sele2,
RealType  solidZ,
RealType  dropletRadius 
)

Member Function Documentation

◆ doFrame()

Member Data Documentation

◆ dropletRadius_

RealType OpenMD::ContactAngle1::dropletRadius_
private

Definition at line 86 of file ContactAngle1.hpp.

Referenced by ContactAngle1(), and doFrame().

◆ solidZ_

RealType OpenMD::ContactAngle1::solidZ_
private

Definition at line 85 of file ContactAngle1.hpp.

Referenced by ContactAngle1(), and doFrame().


The documentation for this class was generated from the following files: