Rotational viscosity calculation method for liquid crystal mixture using molecular dynamics

Figures & data

Figure 1. Chemical molecular structures of 5CB and 10CB.

Figure 2. Chemical molecular structures of the E7 components.

Figure 3. Overall MD workflow.

Figure 4. MD snapshot of the E7 mixture (the black arrow represents the nematic ‘mean director’).

Table 1. Comparison of the MD times of 5CB+10CB and E7.

		Time (ns) for	Time (ns)
Step	Ensemble		for E7	Purpose
1	Canonical	0.1	0.15	To equilibrate
				the temperature
2	Isothermal-	2	2	To raise the
	isobaric			density
3	Isothermal-	2	10	To equilibrate
	isobaric			the system
4	Isothermal-	2	2	Brownian
	isobaric			dynamics

Figure 5. Squared displacement of the mean director of E7.

Table 2. Comparison of the rotational viscosities of the calculated and experimental values at various temperatures.

Temperature (°C)	Calculated (mPas • s)	Experimental (mPas • s)
10	424	422
20	243	224
30	127	126
40	72.6	74