Numerical Engineering of Molecular Self-Assemblies in a Binary System of Trimesic and Benzenetribenzoic Acids

Abstract

Self-assembly of a two-component mixture of trimesic acid (TMA) and 1,3,5-benzene-tribenzoic acid (BTB) was studied by a Monte Carlo calculation. To describe the ordering, the three-state lattice model with homo- and heteromolecular dimeric and trimeric interactions was proposed. We also took advantage of the same symmetry and size effect of TMA and BTB molecules. The molecular interactions between TMA and BTB molecules were calculated by the density functional theory. Our simulations reproduced the self-assembly of all pure and bicomponent phases of TMA and BTB previously found in the experiments. Several new mixed structures were predicted at TMA:BTB ratios of 2:1, 1:1, and 1:2. The conditions of TMA and BTB phase intermixing and coexistence were also clarified by the ground state analysis. The simplest hypothetical structures which might occur due to the mixed trimeric interactions were studied, and their formation conditions were determined.

SuSMoST: Surface Science Modeling and Simulation Toolkit

“…There are lattice models of various degrees of abstraction: Langmuir adsorption model, hard disks, [6,7] dimers, [8][9][10][11] k-mers, [12,13] binary gasses, [14][15][16][17][18] molecules of various symmetry, [19][20][21][22][23] tricarboxylic [24][25][26][27] acids, porphyrins, [28] monoatomic adsobates, [29,30] and so forth. [31,32] In spite of numerous successful applications of lattice models, this kind of simulation is still not a daily tool for surface science researchers.…”

“…Therefore, the lattice with the set of possible site states constitutes the model of the adsorption system. There are lattice models of various degrees of abstraction: Langmuir adsorption model, hard disks, [ 6,7 ] dimers, [ 8–11 ] k ‐mers, [ 12,13 ] binary gasses, [ 14–18 ] molecules of various symmetry, [ 19–23 ] tricarboxylic [ 24–27 ] acids, porphyrins, [ 28 ] monoatomic adsobates, [ 29,30 ] and so forth. [ 31,32 ]…”

Fabrication of 2D Hetero-Complexes With Nucleic-Acid-Base Adenine and Fatty-Acid Stearic Acid at Liquid/Solid Interface

“…In current SMA fields, there are masses of mono-component assemblies sophisticatedly prepared by choosing appropriate building blocks, solvents, and other experimental conditions. On the contrary, fabricating hetero-complexes is still one big challenge because two problems occur occasionally during binary or multiple assembly systems (Tahara et al, 2015; Banerjee et al, 2016; Ibenskas et al, 2016). One is the phase separation at nanoscale, and the other one is the formation of randomly mixed monolayers, both of which go against the successful utilization of the heterojunction materials for advanced technological applications.…”

SuSMoST: Surface Science Modeling and Simulation Toolkit

“…Therefore, the lattice with the set of possible site states constitute the model of the adsorption system. There are lattice models of various degrees of abstraction: Langmuir adsorption model, hard disks, 4,5 dimers, [6][7][8][9] k -mers, 10,11 binary gasses, [12][13][14][15][16] molecules of various symmetry, 17-20 tricarboxylic [21][22][23][24] acids, porphyrins, 25 etc. 26,27 In spite of numerous successful applications of lattice models, this kind of simulations is still not a daily tool for surface science researchers.…”