Table 3 Descriptors used in the ML process. Some variables fixed to specific values are not used because they do not affect the ML results.
From: Regression analysis for predicting the elasticity of liquid crystal elastomers
Descriptor | Type | Description | Value(s) |
|---|---|---|---|
MA | Logical | Main- or side-chain type | True (= main), False (= side) |
\(n_{\mathrm{LJ,mc}}\) | Integer | Number of LJ units in the main-chain of repeat unit | Null, 1, 2, 3 |
\(n_{\mathrm{LJ,sc}}\) | Integer | Number of LJ units in the side-chain of repeat unit | Null, 1, 2, 3 |
q | Real | Point charge on the mesogenic unit | Null, 0.3 |
\(l_{\mathrm{MM}}\) | Real | Length of the covalent bond between mesogenic units | Null, 0.15, 1, 1.2, 1.4, 1.6, 1.8, 2.0, 3.0 |
\(l_{\mathrm{LL}}\) | Real | Length of the covalent bond between LJ particles | Null, 1.0 |
\(l_{\mathrm{LM}}\) | Real | Length of the covalent bond between LJ particle and mesogenic unit | Null, 0.5 |
\(k_0\) | Real | Spring constant of the covalent bond | 100.0, 500.0 |
CL | Logical | Presence or absence of the crosslinker point with the side chain | True (= present), False (= absent) |
\(m_{\mathrm{cl}}\) | Integer | Number of crosslinkers in the chain | 2, 3, 4, 6, 8 |
\(n_{\mathrm{MU,cl}}\) | Integer | Number of mesogenic units in the crosslinker | Null, 1 |
\(n_{\mathrm{LJ,cl}}\) | Integer | Number of LJ units in the crosslinker | Null, 1, 2, 3, 4, 5, 6 |
\(k_{\theta }\) | Real | Angle spring constant of the LJ crosslinker | Null, 10.0, 1000.0 |
\(l_{\mathrm{MM, cl}}\) | Real | Length of the covalent bond between mesogenic units in the main-chain and mesogenic units in the crosslinker | Null, 0.0, 0.15, 0.5, 1.0 |
\(l_{\mathrm{LL, cl}}\) | Real | Length of the covalent bond between LJ particles in the main-chain and crosslinker | Null, 1.0 |
\(l_{\mathrm{LM, cl}}\) | Real | Length of the covalent bond between LJ particle in the main-chain and mesogenic unit in the crosslinker | Null, 0.15, 0.5 |
\(r_{\mathrm{asp}}\) | Real | Aspect ratio of the SCGB particle | \(\sigma _{\mathrm{e}}/\sigma _{\mathrm{s}}\) |
\(L_{\mathrm{mov}}\) | Real | Spacing for the mobility of mesogenic units | \(L_{\mathrm{mc}}+L_{\mathrm{sc}}\) |
\(N_{\mathrm{ch}}\) | Integer | Number of chains | 105, 111, 118, 125, 133, 175, 225, 250 |
\(N_{\mathrm{MU}}\) | Integer | Number of mesogenic units | \(m_{\mathrm{ru}} n_{\mathrm{MU}} N_{\mathrm{ch}}\) |
\(N_{\mathrm{solv}}\) | Integer | Number of solvent SCGB particles | \(k N_{\mathrm{MU}}\) \((k=1,2,\ldots )\) |
\(N_{\mathrm{MU,cl}}\) | Integer | Number of mesogenic units in crosslinkers | \(m_{\mathrm{cl}} n_{\mathrm{MU,cl}} N_{\mathrm{ch}}\) |
\(N_{\mathrm{SCGB}}\) | Integer | Total number of SCGB particles | \(N_{\mathrm{MU}}+N_{\mathrm{MU,cl}}+N_{\mathrm{solv}}\) |
\(N_{\mathrm{LJ,ch}}\) | Integer | Number of LJ units in chains | \(m_{\mathrm{ru}} (n_{\mathrm{LJ,mc}}+n_{\mathrm{LJ,sc}}) N_{\mathrm{ch}}\) |
\(N_{\mathrm{LJ,cl}}\) | Integer | Number of LJ particles in crosslinkers | \(m_{\mathrm{cl}} n_{\mathrm{LJ,cl}} N_{\mathrm{ch}}\) |
\(N_{\mathrm{LJ}}\) | Integer | Total number of LJ particles | \(N_{\mathrm{LJ,ch}}+N_{\mathrm{LJ,cl}}\) |
\(N_{\mathrm{cl}}\) | Integer | Total number of crosslinkers | \(m_{\mathrm{cl}}N_{\mathrm{ch}}\) |
\(r_{\mathrm{ch}}\) | Real | Chain rate | \(N_{\mathrm{ch}}/(N_{\mathrm{SCGB}}+N_{\mathrm{LJ}})\) |
\(r_{\mathrm{cl}}\) | Real | Crosslinker rate | \(N_{\mathrm{cl}}/(N_{\mathrm{SCGB}}+N_{\mathrm{LJ}})\) |
\(T_{\mathrm{NI}}\) | Real | Isotropic–nematic phase transition temperature | |
IMO | Logical | Initial mesogenic orientation direction with respect to the elongation direction | Null (= isotropic), True (= vertical), False (= parallel) |
\(T_{\mathrm{elong}}\) | Real | System temperature during elongation | |
\(r_{\mathrm{temp}}\) | Real | Temperature rate | \(T_{\mathrm{elong}}/T_{\mathrm{NI}}\) |
