Thermal Transport in Citrate-Capped Gold Interfaces Using a Polarizable Force Field
Thermal Transport in Citrate-Capped Gold Interfaces Using a Polarizable Force Field
复制标题
使用极化力场在柠檬酸盐封端的金界面中进行热传输
DOI：
10.1021/acs.jpcc.2c01333
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Gezelter, J. Daniel
中科院分区：
文献类型：
--
作者：
Shavalier, Sydney A.;Gezelter, J. Daniel
用反向非平衡分子动力学(RNEMD)方法测定了柠檬酸钠包覆的溶剂化金纳米结构的界面热导。分别用密度调节嵌入原子法(DR-EAM)和标准嵌入原子法(EAM)模拟了球形纳米粒子表面和面心立方金片的(111)表面，确定了极化率对柠檬酸盐结合偏好的影响。我们发现柠檬酸的结合构型明显地依赖于金的表面曲率，而不是受表面极化率的强烈影响。我们还测定了球形纳米粒子和(111)表面的界面热导，我们发现，施加DR-EAM对含有球形纳米粒子的体系的界面热导的增加比对含有(111)表面的体系的增加要明显得多。通过分析界面附近的超额电荷密度，我们发现极化率的加入对纳米球中镜像电荷的产生的影响比对平面(111)界面的影响更大。这有效地增加了与溶剂中极性物种的相互作用强度，从而得到了更大的纳米球界面热导估计值。
The interfacial thermal conductance from solvated gold nanostructures capped with sodium citrate was determined using reverse nonequilibrium molecular dynamics (RNEMD) methods. The surfaces of spherical nanoparticles and the (111) surfaces of fcc gold slabs were modeled using the density readjusting-embedded atom method (DR-EAM) as well as with the standard embedded atom method (EAM), and the effects of polarizability on the binding preferences of citrate were determined. We find that the binding configurations of citrate depend significantly on gold surface curvature and are not strongly influenced by surface polarizability. The interfacial thermal conductance was also determined for the spherical nanoparticles and (111) surfaces, and we find that applying DR-EAM increases the interfacial thermal conductance for systems with spherical nanoparticles much more sharply than for systems with (111) surfaces. Through analysis of excess charge density near the interface, we find that inclusion of polarizability has a larger impact on image charge creation in nanospheres than it does for the planar (111) interfaces. This effectively increases the interaction strength to polar species in the solvent, yielding larger interfacial thermal conductance estimates for the nanospheres.
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影响因子：
3.7
作者：
Hemanta Bhattarai;K. E. Newman;J. Gezelter
通讯作者：
Hemanta Bhattarai;K. E. Newman;J. Gezelter
影响因子：
3.7
作者：
Chong, Gene;Hernandez, Rigoberto
通讯作者：
Hernandez, Rigoberto
影响因子：
3.9
作者：
Meena, Santosh Kumar;Sulpizi, Marialore
通讯作者：
Sulpizi, Marialore
DOI：
10.1021/la503690t
发表时间：
2014-12
期刊：
Langmuir : the ACS journal of surfaces and colloids
影响因子：
--
作者：
L. Wright;Rodger Pm;T. Walsh
通讯作者：
L. Wright;Rodger Pm;T. Walsh
影响因子：
4.4
作者：
Hu, Ming;Poulikakos, Dimos;Pan, Heng
通讯作者：
Pan, Heng