Quantum Monte Carlo Simulations Research Articles

Novel synthesized triazole derivatives as effective corrosion inhibitors for carbon steel in 1M HCl solution: experimental and computational studies

This article outlines the synthesis of two derivatives of 4-amino-5-hydrazineyl-4H-1,2,4-triazole-3-thiol for the prevention of carbon steel corrosion in 1M HCl solution. These derivatives are (Z)-3-(1-(2-(4-amino-5-mercapto-4H-1,2,4-triazol-3-yl)hydrazono)ethyl)-2H-chromen-2-one (TZ1) and 5-(2-(9H-fluoren-9-ylidene)hydrazineyl)-4-amino-4H-1,2,4-triazole-3-thiol (TZ2). Weight loss, electrochemical experiments, surface examinations, and theoretical computation are used to evaluate the effectiveness of the two compounds to be used as corrosion inhibitors. Weight loss and electrochemical studies demonstrate that these derivatives reduce the corrosion rate of carbon steel. To examine the morphology and constitution of the carbon steel surface submerged in HCl solution as well as after adding inhibitors, surface examination tests are performed. Analysis of the test solution via UV–visible spectroscopy is employed to check the possibility of complex formation between inhibitor molecules and Fe2+ ions released during the corrosion process. In order to explore their biological activity, the antibacterial activity was investigated against (E. coli and Bacillus subtilis). Finally, theoretical confirmation of the experimental findings is provided by quantum chemical (DFT) and Monte Carlo (MC) simulation studies. More adsorption sites are present in the derivatives of 4-amino-5-hydrazineyl-4H-1,2,4-triazole-3-thiol, which offer a novel perspective for developing new classes of corrosion inhibitors with substantial protective efficacy, especially at high temperatures.

Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation

The improvement of the solubility of sulfasalazine in physiological media was the major aim of this study. Accordingly, BNNT inspected as a notable candidate for the carriage of this drug in aqueous media. For this purpose, four possible interactions of two tautomer of sulfasalazine with (9,0) boron-nitride nanotube were considered in aqueous media. The compounds were optimized in gas phase using density functional calculations. Solvation free energies and association free energies of the optimized structures were then studied by Monte Carlo simulation and perturbation method in water environment. Outcomes of quantum mechanical calculations presented that interaction of keto form of sulfasalazine produce the most stable complexes with boron-nitride nanotube in gas phase. Simulation results revealed that electrostatic interactions play a vital role in the intermolecular interaction energies after binding of drug and nanotube in aqueous solution. Results of association free energy calculations indicated that complexes of both two sulfasalazine tautomers (keto and enol) and nanotube were stable in solution. Computed solvation free energies in water showed that the interaction with boron-nitride nanotube significantly improved the solubility of sulfasalazine, which could improve its in vivo bioavailability.

A rapidly mixing Markov chain from any gapped quantum many-body system

We consider the computational task of sampling a bit string x from a distribution π(x)=|⟨x|ψ⟩|2, where ψ is the unique ground state of a local Hamiltonian H. Our main result describes a direct link between the inverse spectral gap of H and the mixing time of an associated continuous-time Markov Chain with steady state π. The Markov Chain can be implemented efficiently whenever ratios of ground state amplitudes ⟨y|ψ⟩/⟨x|ψ⟩ are efficiently computable, the spectral gap of H is at least inverse polynomial in the system size, and the starting state of the chain satisfies a mild technical condition that can be efficiently checked. This extends a previously known relationship between sign-problem free Hamiltonians and Markov chains. The tool which enables this generalization is the so-called fixed-node Hamiltonian construction, previously used in Quantum Monte Carlo simulations to address the fermionic sign problem. We implement the proposed sampling algorithm numerically and use it to sample from the ground state of Haldane-Shastry Hamiltonian with up to 56 qubits. We observe empirically that our Markov chain based on the fixed-node Hamiltonian mixes more rapidly than the standard Metropolis-Hastings Markov chain.

Robustness of Trion State in Gated Monolayer MoSe2 under Pressure.

Quasiparticles consisting of correlated electron(s) and hole(s), such as excitons and trions, play important roles in the optical phenomena of van der Waals semiconductors and serve as unique platforms for studies of many-body physics. Herein, we report a gate-tunable exciton-to-trion transition in pressurized monolayer MoSe2, in which the electronic band structures are modulated continuously within a diamond anvil cell. The emission energies of both the exciton and trion undergo large blueshifts over 90 meV with increasing pressure. Surprisingly, the trion binding energy remains constant at 30 meV, regardless of the applied pressure. Combining ab initio density functional theory calculations and quantum Monte Carlo simulations, we find that the remarkable robustness of the trion binding energy originates from the spatially diffused nature of the trion wave function and the weak correlation between its constituent electron-hole pairs. Our findings shed light on the optical properties of correlated excitonic quasiparticles in low-dimensional materials.

Novel porphyrin derivatives as corrosion inhibitors for stainless steel 304 in acidic environment: synthesis, electrochemical and quantum calculation studies

A Novel 5,10,15,20-tetra (thiophen-2-yl) porphyrin (P1) and 5,10,15,20-tetrakis (5-Bromothiophen-2-yl) porphyrin (P2) were successfully synthesized, and their chemical structures were proved based on its correct elemental analysis and spectral data (IR and 1H-NMR). These compounds were examined as corrosion inhibitors for stainless steel 304 (SS304) in 2 M HCl utilizing mass reduction (MR) and electrochemical tests at inhibitor concentration (1 × 10–6–21 × 10–6 M). The protection efficiency (IE %) was effectively enhanced with improving the concentration of investigated compounds and reached 92.5%, 88.5% at 21 × 10–6 M for P1 & P2, respectively and decreases with raising the temperature. Langmuir's isotherm was constrained as the best fitted isotherm depicts the physical–chemical adsorption capabilities of P1 & P2 on SS304 surface with change in ΔGoads = 22.5 kJ mol−1. According to the PDP data reported, P1 and P2 work as mixed find inhibitors to suppress both cathodic and anodic processes. Porphyrin derivatives (P1 & P2) are included on the surface of SS304, according to surface morphology techniques SEM/EDX and AFM. Quantum calculations (DFT) and Monte Carlo simulation (MC) showed the impact of the chemical structure of porphyrin derivatives on their IE %.

Finite-temperature critical behaviors in 2D long-range quantum Heisenberg model

The Mermin-Wagner theorem states that spontaneous continuous symmetry breaking is prohibited in systems with short-range interactions at spatial dimension D ≤ 2. For long-range interactions with a power-law form (1/rα), the theorem further forbids ferromagnetic or antiferromagnetic order at finite temperature when α ≥ 2D. However, the situation for α ∈ (2, 4) at D = 2 is not covered by the theorem. To address this, we conduct large-scale quantum Monte Carlo simulations and field theoretical analysis. Our findings show spontaneous breaking of SU(2) symmetry in the ferromagnetic Heisenberg model with 1/rα-form long-range interactions at D = 2. We determine critical exponents through finite-size analysis for α < 3 (above the upper critical dimension with Gaussian fixed point) and 3 ≤ α < 4 (below the upper critical dimension with non-Gaussian fixed point). These results reveal new critical behaviors in 2D long-range Heisenberg models, encouraging further experimental studies of quantum materials with long-range interactions beyond the Mermin-Wagner theorem’s scope.

The Impact of Polymorphism on Charge Transport Properties for Pyrene-FxTCNQ Cocrystals

Research on the charge transport properties of organic semiconductor materials is crucial for the development of organic sensors. In this paper, we investigated the charge transport properties of pyrene-TCNQ, pyrene-F2TCNQ, and pyrene-F4TCNQ cocrystals using the quantum nuclear tunneling model and Monte Carlo simulations to calculate charge mobility. At room temperature, we observed hole mobility values is 0.658 cm2V-1s-1 and electron mobility values is 1.492 cm2V-1s-1, respectively, for pyrene-TCNQ. As the number of F atoms in TCNQ increases, we observed an increase in both hole and electron mobility. Our results showed that the electron to hole mobility ratio was approximately 2.2 for pyrene-TCNQ, 0.6 for pyrene-F2TCNQ, and 0.5 for pyrene-F4TCNQ. Our findings suggest that the introduction of F atoms causes changes in the TCNQ molecular structure, cocrystal stacking mode, adjacent molecular distance, and intermolecular polarization. These changes lead to a modification of the reorganization energy and transfer integrals, ultimately affecting charge transport. Additionally, our results showed that transport along the π-π direction in the three cocrystals exhibited strong anisotropic characteristics, which were much larger than those observed in the other two directions.

Novel biphenylidene-thiopyrimidine derivatives as corrosion inhibitors for carbon-steel in oilfield produced water

The inhibiting efficiency of three newly synthesized organic compounds:5-((4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)methylene)-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (HM-1228), 5-((4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (HM-1227) and 5-((4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione (HM-1226) in oilfield produced water on the corrosion of carbon steel has been examined via electrochemical measurements; potentiodynamic polarization (PDP) and electrochemical impedance (EIS) techniques. The adsorption of these compounds on the surface of carbon steel followed Langmuir isotherm. In addition, the surface morphology of uninhibited and inhibited carbon steel was examined by Atomic Force Microscopy (AFM), observing surface improvement when carbon steel samples exposed to the inhibited corrosive solutions. The average surface roughness (Ra) in oilfield produced water solution in the presence of 0.5 mM of HM-1228 inhibitor was 138.28 nm compared to the uninhibited surface 571.62 nm. To explore the corrosion inhibition mechanism, quantum chemical calculations and Monte Carlo simulations were utilized. The HM-1228 inhibitor demonstrated the highest corrosion inhibition efficiency at 94.8% by PDP measurements. The higher corrosion inhibition of compound HM-1228 can be attributed to the presence of di-N-ethyl groups that enhance both electron donating ability and lipophilic properties.

Correlation energy of the spin-polarized electron liquid studied using quantum Monte Carlo simulations

Correlation energy of the spin-polarized electron liquid studied using quantum Monte Carlo simulations

Cavity-renormalized quantum criticality in a honeycomb bilayer antiferromagnet

Strong light-matter interactions as realized in an optical cavity provide a tantalizing opportunity to control the properties of condensed matter systems. Inspired by experimental advances in cavity quantum electrodynamics and the fabrication and control of two-dimensional magnets, we investigate the fate of a quantum critical antiferromagnet coupled to an optical cavity field. Using unbiased quantum Monte Carlo simulations, we compute the scaling behavior of the magnetic structure factor and other observables. While the position and universality class are not changed by a single cavity mode, the critical fluctuations themselves obtain a sizable enhancement, scaling with a fractional exponent that defies expectations based on simple perturbation theory. The scaling exponent can be understood using a generic scaling argument, based on which we predict that the effect may be even stronger in other universality classes. Our microscopic model is based on realistic parameters for two-dimensional magnetic quantum materials and the effect may be within the range of experimental detection.

Haldane topological spin-1 chains in a planar metal-organic framework

Haldane topological materials contain unique antiferromagnetic chains with symmetry-protected energy gaps. Such materials have potential applications in spintronics and future quantum computers. Haldane topological solids typically consist of spin-1 chains embedded in extended three-dimensional (3D) crystal structures. Here, we demonstrate that [Ni(μ−4,4′-bipyridine)(μ-oxalate)]n (NiBO) instead adopts a two-dimensional (2D) metal-organic framework (MOF) structure of Ni2+ spin-1 chains weakly linked by 4,4′-bipyridine. NiBO exhibits Haldane topological properties with a gap between the singlet ground state and the triplet excited state. The latter is split by weak axial and rhombic anisotropies. Several experimental probes, including single-crystal X-ray diffraction, variable-temperature powder neutron diffraction (VT-PND), VT inelastic neutron scattering (VT-INS), DC susceptibility and specific heat measurements, high-field electron spin resonance, and unbiased quantum Monte Carlo simulations, provide a detailed, comprehensive characterization of NiBO. Vibrational (also known as phonon) properties of NiBO have been probed by INS and density-functional theory (DFT) calculations, indicating the absence of phonons near magnetic excitations in NiBO, suppressing spin-phonon coupling. The work here demonstrates that NiBO is indeed a rare 2D-MOF Haldane topological material.

Quantum droplets in one-dimensional Bose-Bose mixtures: beyond the Lee-Huang-Yang description

The static and dynamic properties of self-bound quantum droplets in a one-dimensional Bose-Bose mixture are discussed in the spirit of the Hartree–Fock-Bogoliubov theory. This latter enables us to provide beyond the Lee-Huang-Yang (LHY) quantum corrections to the equation of state at both zero and finite temperatures. In the uniform case our results for the ground-state energy and the critical temperature are confirmed through comparison with Quantum Monte-Carlo simulation and with available theoretical results. The density profiles are supported by numerical simulations of the generalized Gross-Pitaevskii equation which selfconsistently includes higher-order terms originating from the normal and anomalous fluctuations under the local density approximation. We show that the density exhibits a dip near its center in the flat-top plateau region for large interspecies interactions. We exemplify the impact of the beyond LHY corrections on the spatiotemporal evolution of the self-bound droplet in the presence of excitation induced by periodic density modulation. It is found that higher-order corrections may lead to the formation of a train of small droplets. We then extend our study for the case of inhomogeneous droplets in quasi one-dimensional Bose mixtures.

Diagnosing weakly first-order phase transitions by coupling to order parameters

The hunt for exotic quantum phase transitions described by emergent fractionalized degrees of freedom coupled to gauge fields requires a precise determination of the fixed point structure from the field theoretical side, and an extreme sensitivity to weak first-order transitions from the numerical side. Addressing the latter, we revive the classic definition of the order parameter in the limit of a vanishing external field at the transition. We demonstrate that this widely understood, yet so far unused approach provides a diagnostic test for first-order versus continuous behavior that is distinctly more sensitive than current methods. We first apply it to the family of QQ-state Potts models, where the nature of the transition is continuous for Q≤4Q≤4 and turns (weakly) first order for Q&gt;4Q&gt;4, using an infinite system matrix product state implementation. We then employ this new approach to address the unsettled question of deconfined quantum criticality in the S=1/2S=1/2 Néel to valence bond solid transition in two dimensions, focusing on the square lattice JJ-QQ model. Our quantum Monte Carlo simulations reveal that both order parameters remain finite at the transition, directly confirming a first-order scenario with wide reaching implications in condensed matter and quantum field theory.

Effect of neighbouring molecules on ground-state properties of many-body polar linear rotor systems

A path integral ground state approach has been used to estimate the ground-state energy and structural properties of hydrogen fluoride molecules pinned to a one-dimensional lattice. In the simulations, the molecules are assumed to be rigid, and only the continuous rotational degrees of freedom are considered. The constituents of a many-body system interact through the dipole-dipole interaction because the molecules have a permanent dipole moment. The workability of our approach has been demonstrated by estimating the ground-state energy, order parameter and nearest neighbour correlation for the systems of 2 and 3 HF molecules using quantum Monte Carlo simulations based on the path integral ground state methodology. The results agree satisfactorily with those obtained from exact Hamiltonian matrix diagonalisation. In addition, the effect of neighbours on the ground state properties has been investigated for larger systems. The converged ground-state energy per neighbour as a function of inter-nuclear separation is considered to be the equation of state for the system. The chemical potential of the rotor chains also supports the convergence test.

ACFlow: An open source toolkit for analytic continuation of quantum Monte Carlo data

The purpose of analytic continuation is to establish a real frequency spectral representation of single-particle or two-particle correlation function (such as Green's function, self-energy function, spin and charge susceptibilities) from noisy data generated in finite temperature quantum Monte Carlo simulations. It requires numerical solutions of a family of Fredholm integral equations of the first kind, which is indeed a challenging task. In this paper, an open source toolkit (dubbed ACFlow) for analytic continuation of quantum Monte Carlo data is presented. We first give a short introduction to the analytic continuation problem. Next, three popular analytic continuation algorithms, including the maximum entropy method, the stochastic analytic continuation, and the stochastic optimization method, as implemented in this toolkit are reviewed. And then we elaborate on the major features, implementation details, basic usage, inputs, and outputs of this toolkit. Finally, four representative examples, including analytic continuations of Matsubara self-energy function, Matsubara and imaginary time Green's functions, and current-current correlation function, are shown to demonstrate the usefulness and flexibility of the ACFlow toolkit. Program summaryProgram Title: ACFlowCPC Library link to program files:https://doi.org/10.17632/th6w74gwjm.1Developer's repository link:https://github.com/huangli712/ACFlowLicensing provisions: GNU General Public License Version 3Programming language: JuliaNature of problem: Most of the quantum Monte Carlo methods work on imaginary axis. In order to extract physical observables and compare them with the experimental results, analytic continuation must be done in the post-processing stage to convert the quantum Monte Carlo simulated data from imaginary axis to real axis.Solution method: Three well-established analytic continuation methods, including the maximum entropy method, the stochastic analytic continuation (both A. W. Sandvik's and K. S. D. Beach's algorithms), and the stochastic optimization method, have been implemented in the ACFlow toolkit.Additional comments including restrictions and unusual features: The ACFlow toolkit is written in pure Julia language. It is highly optimized and parallelized. It can be executed interactively in a Jupyter notebook environment.

Evaluating the adsorption and corrosion inhibition capabilities of Pyridinium - P - Toluene Sulphonate on MS in 1 M HCl medium: An experimental and theoretical study

Mild steel (MS) is a reasonably priced construction alloy that can be utilized for a broad array of tasks in a variety of settings, Viz. mild acidic conditions with minor precautions. The quantitative assessment of MS's corrosion behavior in 1 M acidic (HCl) medium, at temperatures between (298–328 K), both in the presence and absence of the inhibitor Pyridinium - P - Toluene Sulphonate (PPTS), was examined by utilizing weight loss (WL) measurement, potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS) methods. All these approaches were accompanied by surface characterization approaches utilizing scanning electron microscope (SEM) and atomic force microscope (AFM). This analysis is unique in that it uses WL approaches for each of the three indices to investigate the efficacy of a novel, reasonably priced, non-toxic, and environmentally friendly corrosion inhibitor (PPTS) for MS under 1 M acidic conditions. Significant corrosion resistance was achieved with the introduction of the tested inhibitor, and PPTS demonstrated a very promising inhibition efficiency (IE %) of 93.28% at 2 × 10−3 ppm at 298 K using the WL technique. The fluctuation in the kinetic and thermodynamic characteristics suggested that the PPTS was physically adsorbing to the MS, and its mixed-type inhibitive activity delayed both the cathodic as well as anodic processes following the Langmuir isotherm model. Furthermore, on the MS surface, the deposition of a highly protective layer was revealed by contact angle measurements. The implementation of quantum calculations (QC) and Monte Carlo simulation (MC) models produced insightful findings, and the outcomes were consistent with the outcomes of the experimental verdicts, indicating the possible corrosion inhibition characteristic of PPTS for MS in an HCl media.

Fermion Disorder Operator at Gross-Neveu and Deconfined Quantum Criticalities.

The fermion disorder operator has been shown to reveal the entanglement information in 1D Luttinger liquids and 2D free and interacting Fermi and non-Fermi liquids emerging at quantum critical points (QCPs) [W. Jiang etal., arXiv:2209.07103]. Here we study, by means of large-scale quantum MonteCarlo simulation, the scaling behavior of the disorder operator in correlated Dirac systems. We first demonstrate the logarithmic scaling behavior of the disorder operator at the Gross-Neveu (GN) chiral Ising and Heisenberg QCPs, where consistent conformal field theory (CFT) content of the GN-QCP in its coefficient is found. Then we study a 2D monopole-free deconfined quantum critical point (DQCP) realized between a quantum-spin Hall insulator and a superconductor. Our data point to negative values of the logarithmic coefficients such that the DQCP does not correspond to a unitary CFT. Density matrix renormalization group calculations of the disorder operator on a 1D DQCP model also detect emergent continuous symmetries.

Quantum Monte Carlo simulations for estimating FOREX markets: a speculative attacks experience

The foreign exchange markets, renowned as the largest financial markets globally, also stand out as one of the most intricate due to their substantial volatility, nonlinearity, and irregular nature. Owing to these challenging attributes, various research endeavors have been undertaken to effectively forecast future currency prices in foreign exchange with precision. The studies performed have built models utilizing statistical methods, being the Monte Carlo algorithm the most popular. In this study, we propose to apply Auxiliary-Field Quantum Monte Carlo to increase the precision of the FOREX markets models from different sample sizes to test simulations in different stress contexts. Our findings reveal that the implementation of Auxiliary-Field Quantum Monte Carlo significantly enhances the accuracy of these models, as evidenced by the minimal error and consistent estimations achieved in the FOREX market. This research holds valuable implications for both the general public and financial institutions, empowering them to effectively anticipate significant volatility in exchange rate trends and the associated risks. These insights provide crucial guidance for future decision-making processes.

Strong signature of one-loop self-energy in polarization resolved nonlinear Compton scattering

The polarization dynamics of electrons including multiple nonlinear Compton scattering during the interaction of a circularly polarized ultraintense laser pulse with a counterpropagating ultrarelativistic electron beam is investigated. While electron polarization emerges mostly due to spin-flips at photon emissions, there is a nonradiative contribution to the polarization which stems from the one-loop QED radiative corrections to the self-energy, which admits of a simple physical model. We put forward a method to single out the nonradiative contribution to the polarization, employing the reflection regime of the interaction when the radiation reaction is significant. The polarization of electrons that penetrate in the forward direction through a colliding laser is shown to be dominated by the loop effect, while the reflected electrons are mostly polarized by spin-flips at photon emissions. We confirm this effect by quantum Monte Carlo simulations considering the helicity transfer from the laser field to the electrons, taking into account the opposite sign of the polarizations induced by the nonradiative loop effect and radiative spin-flip. Our Monte Carlo simulations show a polarization signal as high as $\ensuremath{\gtrsim}10%$ from the nonradiative effect, amenable for experimental detection with current technology.

Quantum-inspired optimization algorithm with adaptive correction of energy position: Methodology and a case study

Efficient and stable global optimizers constitute a noteworthy arena of academic study and real-world applications. Since Multi-scale Quantum Harmonic Oscillator Algorithm inspired by the quantum motion for solving optimization problems was proposed, considerable contributions regarding this algorithm have been achieved in recent years. Nevertheless, issues such as the aggregation effect during sampling as well as recurrence and blindness in random searches hinder the performance of the algorithm. Motivated by this situation, a variant of Multi-scale Quantum Harmonic Oscillator Algorithm is put forward to improve the efficiency of the system convergence while maintaining the solution diversity. The measurement of the solution position through the collapse of the quantum state to the classical state is realized by means of quantum Monte Carlo simulations, and the energy position is established as a metric for energy observation. Then, the adaptive correction of the energy position is explored to improve algorithm performance. The core idea of our mechanism is to adaptively guide the candidate solutions toward convergence to the ground state by means of attractive factors based on the relationship among the energy positions of several reference points. Experimental results obtained on the CEC2013 benchmark functions and a real-world application indicate that the performance of our scheme is competitive and that it achieves prominence among the compared algorithms as the dimensionality increases.