Mimicking electrostatic interactions with a set of effective charges: a genetic algorithm

Berardi, Roberto; Muccioli, Luca; Orlandi, Silvia; Ricci, Matteo; Zannoni, Claudio

doi:10.1016/j.cplett.2004.03.119

Cited by 18 publications

(22 citation statements)

References 18 publications

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“…4,5 The partial charge on every atom can also be obtained reliably, in the sense of reproducing the electric field around the molecule with a controlled error threshold, with various methods. 6,7 These QC investigations of a single molecule, which have been for decades the frontier and the test ground for generations of methodological approaches to solving the Schrödinger equation, have now become nearly standard and available to the average bench chemist, thanks to packages like Gaussian, 8 GAMESS, 9 ADF, 10 etc. For instance, the reliability of a number of DFT methods has recently been critically evaluated in terms of reproducibility, giving a comforting outlook, at least for modern codes and pseudopotentials.…”

Section: Introductionmentioning

confidence: 99%

MOLC. A reversible coarse grained approach using anisotropic beads for the modelling of organic functional materials

Ricci

Roscioni

Querciagrossa

et al. 2019

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

MOLC. A reversible coarse grained approach using anisotropic beads for the modelling of organic functional materials

Ricci

Roscioni

Querciagrossa

et al. 2019

Phys. Chem. Chem. Phys.

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“…This situation has been partially alleviated by the recent development of larger and faster computers, better parallel algorithms, 27 and more accurate force fields designed specifically for liquid crystals. [28][29][30][31][32][33] As a result, there have been a number of notable atomistic simulations of liquid crystals. 26,29,[33][34][35][36][37][38][39][40][41][42] Among these, only two have been performed on liquid crystal mixtures; one by Lansac et al on smectic mixtures of p,p -diheptylazobenzene (7AB) and 4-octyl-4 -cyanobiphenyl (8CB) molecules, 41 and the other by Pelaez and Wilson on a nematic mixture of E7, 42 which contains four components: 4-cyano-4 -n-pentyl-biphenyl (5CB), 4-cyano-4 -n-heptyl-biphenyl (7CB), 4-cyano-4 -n-octyloxy-biphenyl (80CB), and 4-cyano-4 -n-pentyl-p-terphenyl (5CT).…”

Section: Introductionmentioning

confidence: 99%

Atomistic simulations of liquid crystal mixtures of alkoxy substituted phenylpyrimidines 2PhP and PhP14

Yan

Earl

2012

The Journal of Chemical Physics

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We study liquid crystal mixtures of alkoxy substituted phenylpyrimidines 2-[4-(butyloxy)phenyl]-5-(octyloxy)pyrimidine (2PhP) and 2-[4-(tetradecyloxy)phenyl]-5-(tetradecyloxy)pyrimidine (PhP14) using molecular dynamics simulations at the all atom level. The molecular length of PhP14 is 1.8 times that of 2PhP, resulting in an interesting binary mixture phase diagram. Our simulations are composed of 1000-1600 molecules for a total of 80,000-130,000 atomic sites, with total simulation times of 60-100 ns. We first show that a pure 2PhP system self-assembles into isotropic, nematic, smectic A and smectic C phases, and a pure PhP14 system self-assembles into isotropic and smectic C phases. Binary mixtures of PhP14 and 2PhP display a stabilization of the smectic A phase at the expense of the smectic C and nematic phases. We determine that the concentration-induced phase transition from the smectic C to the smectic A phase in the mixture is driven by an out-of-layer fluctuation arrangement of the molecules. We also observe that the tilt angle in the smectic C phases formed in the mixtures is concentration dependent. The results of our simulations are in good agreement with the experimental findings of Kapernaum et al. [J. Org. Chem. 5, 65 (2009)], thus showing that atomistic simulations are capable of reproducing the phase behavior of liquid crystal mixtures and can also provide microscopic details regarding the mechanisms that govern phase stability.

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“…This would be extremely computationally intensive within an atomistic model of a liquid crystal fluid, if each individual atom was assigned a multipole. Recently, Berardi and co-workers have provided a new algorithm for deriving a set of effective charges to improve the modelling of electrostatic interactions in liquid crystals using only a limited number of interaction sites thereby greatly reducing the computational cost required to include electrostatic terms [77].…”

Section: Progress In Atomistic Simulationsmentioning

confidence: 99%

Progress in computer simulations of liquid crystals

Wilson

2005

International Reviews in Physical Chemistry

139

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This article reviews some of the recent progress in the simulation of liquid crystals across a range of length and time scales. Simulators now have an extensive range of models at their disposal, ranging from fully atomistic studies where each atom is represented in a simulation, via hard or soft anisotropic potentials, to lattice models and director-based simulation methods. Each of these provide access to different phenomena. The progress towards accurate atomistic modelling of nematics is discussed in detail, pointing to improvements in force fields made recently and discussing the progress towards accurate prediction of material properties. Three material properties are discussed in detail: elastic constants, rotational viscosity and helical twisting powers. The simulation methods that can be employed to extract such properties are reviewed and the insights provided by recent results from atomistic and coarse-grained models are discussed. The article points also to the recent success of coarse-grained modelling in helping to understand the structure of complex macromolecular liquid crystals: liquid crystal polymers and liquid crystal dendrimers in which the macromolecules contain different types of interaction site. Finally, it is worth noting that throughout Nature liquid crystals occur as the archetypal self-assembled materials; able to form well-defined self-organized structures, which are often ordered at the nanoscale. With this in mind, some perspectives on the future use of these materials are presented, with suggestions for how liquid crystal simulation can be used to help in the design of the next generation of nanoscale devices.

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Mimicking electrostatic interactions with a set of effective charges: a genetic algorithm

Cited by 18 publications

References 18 publications

MOLC. A reversible coarse grained approach using anisotropic beads for the modelling of organic functional materials

MOLC. A reversible coarse grained approach using anisotropic beads for the modelling of organic functional materials

Atomistic simulations of liquid crystal mixtures of alkoxy substituted phenylpyrimidines 2PhP and PhP14

Progress in computer simulations of liquid crystals

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